ChEMBL ID
Human Intestinal Absorption
Caco-2
Blood Brain Barrier
Human oral bioavailability
Subcellular localzation
P-glycoprotein inhibitior
P-glycoprotein substrate
CYP3A4 substrate
CYP2C9 substrate
CYP2D6 substrate
CYP3A4 inhibition
CYP2C9 inhibition
CYP2C19 inhibition
CYP2D6 inhibition
CYP1A2 inhibition
Carcinogenicity (binary)
Ames mutagenesis
Hepatotoxicity
Acute Oral Toxicity (c)
CHEMBL435201 CHEMBL2171348 CHEMBL396085 CHEMBL227414
positive(0.9627) Positive 0.9928 Positive 0.987 Positive 0.9923
positive(0.5622) Negative 0.5643 Positive 0.8866 Positive0.8769
positive(0.9803) Positive 0.9973 Positive 0.9462 Positive0.8950
positive(0.6571) Positive 0.5571 Positive 0.7571 Positive0.7714
Mitochondria Mitochondria Mitochondria Mitochondria
Negative(0.9026) Negative 0.9497 Negative 0.5346 Negative 0.6153
Negative(0.9732) Negative 0.8831 Negative0.8501 Negative 0.8264
Negative(0.6163)NeNegative 0.5486 Positive 0.5822 Positive 0.5868
Negative(1.0000) Ngative 0.8027 Negative 0.7977 Negative0.8100
Positive(0.4848) Negative 0.8455 Negative0.8508 Negative0.8274
Negative(0.8789) Positive 0.5138 Negative0.6154 Negative0.6478
Negative(0.8852) Negative 0.8384 Negative0.8138 Negative0.7594
Negative(0.7474) Negative 0.6107 Negative0.8809 Negative0.9213
Negative(0.9268) Negative 0.6356 Negative0.9677 Negative0.9583
Positive(0.9079) Positive 0.9177 Positive 0.7540 Positive 0.8506
Negative(0.9429) Negative 0.9143 Negative 0.9217 Negative 0.9217
Positive(0.7700) Positive 0.6600 Positive 0.7700 Positive 0.7900
Positive(0.6750) Positive 0.7 Positive 0.85 Positive 0.9000
III(0.6698) III 0.7297 III 0.7093 III 0.6030
CHEMBL53418 CHEMBL1366408 CHEMBL1224807
Positive 0.9925 Positive 0.8823 Positive 0.9677
Positive 0.5162 Negative 0.8926 Negative 0.7759
Negative 0.6454 Negative 0.7864 Negative0.3825
positive 0.8714 Negative 0.5571 Negative0.6143
Mitochondria Mitochondria Mitochondria
Negative0.9161 Negative 0.7766 Negative 0.9181
Negative 0.9759 Negative 0.8162 Negative 0.8305
Negative 0.6954 Positive0.5566 Positive0.5772
Negative1.0000 Negative 0.8050 Negative 1.0000

Negative0.8145 Negative 0.8749 Negative 0.8448

Negative0.8357 Negative 0.9337 Negative 0.5704
Positive 0.7750 Negative 0.9018 Negative 0.7997
Negative 0.6159 Negative 0.9423 Negative 0.7639
Negative0.7456 Negative 0.9727 Negative 0.7878
Positive0.8918 Negative 0.8873 Positive0.6513
Negative 0.7396 Negative 0.8429 Negative 0.8714
Positive 0.9700 Negative 0.5200 Negative 0.5900
Positive 0.7000 Positive 0.5200 Positive 0.5500
III 0.5401 III0.4005 III 0.4668
CHEMBL2011671 CHEMBL385256 CHEMBL571655 CHEMBL515799 CHEMBL487183
Positive 0.9775 Positive 0.9966 Positive 0.9956 Positive0.9930 Positive 0.9966
Negative 0.8590 Negative 0.6549 Positive0.8905 Positive0.7524 Positive 0.7039
Poitive 0.8105 Positive 0.7682 Positive 0.9550 Negative0.2533 Positive 0.8042
Negative0.5857 Negative 0.5143 Positive 0.9143 Negative0.6571 Negative 0.6000
Mitochondria Mitochondria Mitochondria Mirochondria Mitochondria
Positive0.6777 Negative 0.9041 Negative 0.9549 Positive 0.6055 Negative 0.6234
Negative 0.6672 Negative 0.8654 Negative 0.9960 Negative0.7872 Negative 0.7918
Positive0.6627 negative 0.5200 Negative 0.7874 Positive 0.5985 Positive 0.6541
Negative 1.0000 Negative 1.0000 Negative1.0000 Negative1.0000 Negative 0.6054

Negative 0.8342 positive 0.3460 Negative 0.7185 Negative0.7153 Negative 0.8094

Negative 0.6731 Negative 0.5963 Negative0.8600 Positive 0.5000 Negative0.6172
Positive 0.5000 positive 0.7605 Negative 0.5356 Negative 0.6083 Negative 0.6457
Negative 0.6836 positive0.8229 Positive 0.5737 Positive 0.6359 Negative 0.6912
Negative 0.8872 Negative0.7689 Negative 0.7332 Negative0.7923 Negative 0.9383
Positive 0.5183 Positive0.9861 Positive0.9500 Positive0.9441 Positive 0.7582
Negative 0.8384 Negative 0.8082 Negative0.7112 Negative0.8866 Negative 0.8429
Positive 0.5900 Negative 0.6200 Negative0.8000 Positive 0.6900 Negative 0.8600
Positive 0.9000 Positive0.7750 Positive 0.7000 Positive0.9250 Negative 0.7000
III0.5315 III 0.4647 III0.5959 III0.5455 III 0.5095
CHEMBL478086 CHEMBL571548 CHEMBL3182722
Positive 0.9936 Positive 0.9909 Positive 0.9836
Positive 0.7808 Positive 0.8781 Positive 0.8189
Positive 0.8320 Positive 0.8889 Positive 0.8976
Negative 0.5429 Positive 0.7571 Negative 0.5571
Mitochondria Mitochondria Mitochondria
Positive 0.5914 Negative 0.9478 Negative 0.9781
Negative 0.9041 Negative 0.9683 Negative 0.8639
Positive 0.5450 Negative 0.6657 Negative 0.6127
Negative 1.0000 Negative 1.0000 Negative 0.8208

Negative 0.7434 Positive 0.4141 Positive 0.4871

Negative 0.6136 Negative 0.9427 Negative 0.8762
Negative 0.7155 Positive 0.5410 Positive 0.7069
Negative 0.7223 Positive 0.7461 Positive 0.6823
Negative 0.8578 Negative 0.7461 Negative 0.6476
Positive 0.9396 Positive 0.9700 Positive 0.9740
Negative 0.8224 Negative 0.7593 Negative 0.7308
Positive 0.5700 Positive 0.7900 Negative 0.5500
Positive 0.9000 Negative 0.5500 Negative 0.5250
III 0.5011 III 0.6871 III 0.6946
CHEMBL16236 CHEMBL548 CHEMBL453558
Positive 0.9588 Positive 0.9647 Positive 0.9696
Positive 0.9349 Negative 0.8312 Negative 0.7530
Positive 0.9972 Negative0.9930 Positive 0.8679
Positive 0.8286 Negative 0.7429 Negative 0.6571
Lysosomes Mitochondria Mitochondria
Negative 0.9746 Negative 0.8266 Positive 0.7661
Negative 0.9722 Negative 0.6205 Positive 0.5924
Negative 0.7677 Positive 0.5971 Positive 0.7269
Negative 0.8117 Negative 0.8032 Negative 1.0000

Positive 0.4387 Negative 0.8704 Negative 0.8776

Negative 0.8309 Negative 0.8309 Negative 0.5332
Negative 0.6504 Negative 0.9502 Negative 0.7746
Negative 0.5184 Negative 0.9025 Negative 0.8904
Negative 0.7662 Negative 0.9231 Negative 0.9489
Positive 0.8047 Negative 0.9045 Negative 0.7359
Negative 0.7593 Negative 0.8286 Negative 0.9714
Negative 0.8000 Negative 0.8500 Negative 0.7000
Positive 0.5250 Negative 0.8750 Negative 0.5500
III 0.7918 III 0.6983 III 0.4990
 CHEMBL463105 CHEMBL1215355 CHEMBL506006
Positive 0.9835 Positive 0.8588 Positive 0.9038
Positive 0.5437 Negative 0.8120 Negative 0.7924
Positive 0.8735 Positive 0.8534 Positive 0.9628
Positive 0.6286 Positive 0.5286 Negative 0.7286
Mitochondria Mitochondria Mitochondria
Negative 0.4777 Positive 0.6900 Positive 0.7242
Negative 0.6237 Positive 0.5852 Positive 0.6073
Positive 0.5779 Positive 0.7017 Positive 0.7135
Negative 1.0000 Negative 1.0000 Negative 1.0000

Negative 0.9043 Negative 0.8911 Negative 0.8896

Negative 0.9176 Negative 0.7125 Negative 0.7187
Negative 0.9055 Negative 0.7284 Negative 0.7592
Negative 0.8806 Negative 0.7802 Negative 0.8173
Negative 0.9323 Negative 0.9437 Negative 0.9518
Negative 0.8980 Negative 0.6932 Negative 0.6416
Negative 0.7602 Negative 1.0000 Negative 1.0000
Negative 0.7100 Negative 0.5800 Negative 0.6500
Negative 0.6750 Negative 0.5750 Negative 0.5750
III 0.3294 I 0.3768 I 0.4884
CHEMBL517308 CHEMBL2087217 CHEMBL369243
Positive 0.9871 Positive 0.9911 Positive 0.9543
Negative 0.5308 Positive 0.8380 Positive 0.8135
Positive 0.9402 Positive 0.9429 Positive 0.9912
Negative 0.5429 Negative 0.5714 Positive 0.6429
Mitochondria Mitochondria Mitochondria
Negative 0.4804 Negative 0.4648 Negative 0.9689
Negative 0.5836 Negative 0.6726 Negative 0.9961
Positive 0.6336 Positive 0.5897 Negative 0.6939
Negative 1.0000 Negative 1.0000 Negative 0.7977

Negative 0.9118 Negative 0.9057 Negative 0.8679

Negative 0.7527 Negative 0.7916 Negative 0.9432
Negative 0.8615 Negative 0.8490 Negative 0.9126
Negative 0.8591 Negative 0.8358 Negative 0.9460
Negative 0.9425 Negative 0.9583 Negative 0.8763
Negative 0.7309 Negative 0.5365 Negative 0.9007
Negative 0.9173 Negative 0.8857 Negative 0.6000
Negative 0.6000 Negative 0.5200 Negative 0.9800
Positive 0.8250 Positive 0.7500 Negative 0.8000
III 0.3611 III 0.4159 IV 0.7266
CHEMBL44800 CHEMBL722 CHEMBL571616
Positive 0.9543 Positive 0.9466 Positive 0.9869
Positive 0.9047 Positive 0.5814 Positive 0.7188
Positive 1.0000 Positive 1.0000 Positive 0.9077
Positive 0.6857 Positive 0.7143 Negative 0.5000
Mitochondria Mitochondria Mitochondria
Negative 0.9898 Negative 0.9832 Positive 0.6834
Negative 0.9907 Negative 0.9965 Negative 0.8304
Negative 0.6539 Negative 0.7925 Positive 0.5492
Negative 0.7977 Negative 0.7939 Negative 0.8174

Negative 0.8679 Negative 0.7930 Negative 0.7905

Negative 0.9575 Negative 0.9846 Positive 0.9429
Negative 0.9280 Negative 0.9278 Positive 0.9727
Negative 0.9471 Negative 0.9523 Positive 0.9684
Negative 0.9209 Negative 0.9753 Positive 0.7249
Negative 0.5758 Negative 0.7483 Positive 0.6608
Negative 0.6000 Positive 0.5143 Negative 0.9571
Negative 0.9600 Negative 0.6700 Negative 0.5400
Negative 0.9250 Negative 0.9500 Positive 0.9000
IV 0.4884 II0.7490 III 0.6826
CHEMBL172350 CHEMBL483030 CHEMBL518379
Positive 0.9840 Positive 0.9889 Positive 0.9905
Positive 0.7570 Positive 0.7862 Negative 0.6362
Negative 0.3891 Negative 0.4399 Negative 0.8411
Positive 0.5143 Positive 0.5286 Negative 0.7000
Mitochondria Mitochondria Mitochondria
Negative 0.7309 Positive 0.7114 Positive 0.8542
Negative 0.9155 Negative 0.8329 Positive 0.5631
Positive 0.5166 Positive 0.5418 Positive 0.6632
Negative 0.6887 Negative 0.6401 Negative 0.5932

Negative 0.8370 Negative 0.8296 Negative 0.8058

Positive 0.6330 Negative 0.7237 Negatve 0.6538
Negative 0.7982 Negative 0.6863 Positive 0.8013
Negative 0.6361 Positive 0.6566 Positive 0.8345
Negative 0.8687 Negative 0.8329 Negative 0.7970
Positive 0.9091 Positive 0.8642 Negative 0.6357
Negative 1.0000 Negative 1.0000 Negative 0.9714
Negative 0.5900 Positive 0.5500 Negative 0.6200
Positive 0.7750 Positive 0.8250 Positive 0.8000
III 0.6309 III 0.4741 III 0.4025
CHEMBL2375657 CHEMBL477778 CHEMBL477780 CHEMBL477779
Positive 0.9805 Positive 0.9890 Positive 0.9841 Positive 0.9612
Positive 0.8392 Positive 0.5310 Positive 0.6503 Negative 0.6417
Positive 0.8630 Negative 0.3933 Negative 0.4881 Negative0.2511
Negative 0.5571 Negative 0.6286 Negative 0.7143 Negative 0.6714
Mitochondria Mitochondria Mitochondria Mitochondria
Positive 0.6520 Negative 0.8910 Negative 0.7935 Negative 0.8683
Negative 0.8062 Negative 0.7122 Negative 0.5521 Negative 0.5885
Positive 0.5812 Positive 0.5134 Positive 0.5883 Positive 0.5315
Negative 1.0000 Negative 1.0000 Negative 1.0000 Negative 0.8024
Negative 0.7193
Negative 0.6932 Positive 0.4319 Positive 0.4168
Positive 0.5456 Negative 0.8307 Negative 0.8255 Negative 0.9259
Negative 0.7817 Negative 0.6986 Negative 0.7562 Negative 0.7796
Negative 0.5000 Negative 0.6817 Positive 0.5148 Negative 0.5724
Negative 0.7497 Negative 0.7126 Negative 0.8042 Negative 0.8215
Negative 0.8454 Positive 0.5872 Positive 0.6344 Negative 0.6002
Negative 0.9316 Negative 0.9316 Negative 0.9000 Negative 0.9429
Negative 0.6600 Positive 0.5300 Negative 0.5300 Negative 0.5400
Positive 0.7000 Negative 0.5000 Negative 0.6750 Negative 0.7500
III 0.5556 III 0.4251 III 0.6406 III 0.4581
CHEMBL450675 CHEMBL3581076 CHEMBL2207720
Positive 0.9941 Positive 0.9945 Positive 0.9874
Positive 0.8942 Positive 0.8742 Positive 0.7928
Negative 0.5862 Negative 0.5858 Negative 0.3337
Negative 0.5286 Negative0.5429 Negative 0.7000
Mitochondria Mitochondria Mitochondria
Negative 0.7661 Negative 0.7464 Negative 0.6391
Negative 0.9129 Negative 0.7527 Positive 0.5073
Positive 0.5458 Positive 0.5461 Positive 0.5897
Negative 1.0000 Negative 0.8046 Negative 1.0000

Negative 0.7502 Negative 0.7445 Positive 0.4850

Positive 0.5731 Positive 0.6594 Negative 0.7923
Positive 0.6633 Positive 0.7176 Negative 0.7421
Positive 0.9548 Positive 0.7031 Positive 0.5683
Negative 0.8007 Positive 0.5314 Negative 0.7840
Positive 0.9688 Positive 0.7906 Positive 0.6651
Negative 0.8936 Negative 0.9857 Negative 0.9000
Negative 0.5600 Positive 0.5400 Negative 0.6500
Positive 0.8250 Positive 0.5750 Negative 0.6250
III 0.5300 III 0.6856 III 0.6321
CHEMBL2375658 CHEMBL1090923
Positive 0.9922 Positive 0.9928
Positive 0.9179 Positive 0.5858
Positive 0.8535 Negative 0.6559
Negative 0.6000 Positive 0.5571
Mitochondria Mitochondria
Positive 0.7383 Negative 0.7907
Negative 0.7680 Negative 0.6856
Positive 0.5521 Positive 0.5761
Negative 0.8062 Positive 0.5973

Negative 0.7210 Negative 0.7903

Positive 0.7996 Negative 0.7252
Positive 0.7687 Negative 0.8492
Positive 0.9534 Negative 0.7674
Positive 0.5396 Negative 0.7712
Negative 0.5353 Positive 0.7786
Negative 0.9602 Negative 0.9571
Negative 0.5100 Positive 0.5400
Positive 0.7500 Positive 0.6250
III 0.6115 III 0.6677
CHEMBL233805
Positive 0.9911
Positive 0.7092
Negative 0.5994
Positive 0.5286
Mitochondria
Negative 0.8686
Negative 0.9505
Positive 0.5266
Negative 1.0000

Negative 0.7680
Negative 0.6486
Positive 0.7219
Positive 0.8490
Negative 0.6027
Positive 0.9463
Negative 0.9078
Positive 0.5600
Positive 0.8250
III 0.5767
Name ChEMBL ID Canonical SMILES
Sampangine CHEMBL435201 C1=CC=C2C(=C1)C3=NC=CC4=C3C(=NC=C4)C2=O
Formula MW Rotatable bonds H-bond acceptors H-bond donors TPSA
C15H8N2O 232.24 0 3 0 42.85 Ų
Consensus Log P CYP1A2 inhibitor CYP2C19 inhibitor CYP2C9 inhibitor CYP2D6 inhibitor
2.35 Yes Yes No Yes
CYP3A4 inhibitor Lipinski #violations Ghose #violations Veber #violations
Yes Yes; 0 violation Yes Yes
Egan #violations Muegge #violations
Yes Yes