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Compound Detail

CHEMBL2019022

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COc1ccc2[nH]c(SCc3ccccn3)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2019022
Phase Preclinical
Structure Type MOL
InChI Key ASVPNBDOVHTUEM-UHFFFAOYSA-N
8
Targets
9
Activities
2
Assay Types
2
PK Parameters
9
Publications
0
Known Names

Molecular Properties

271.4
MW (Da)
3.26
ALogP
4
HBA
1
HBD
50.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H13N3OS
MW 271.35
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -2.25

Activity Summary

IC50 8 meas. best 6.26
Ki 1 meas. best 5.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 2C9
CHEMBL3397
 IC50 6.26 6.26 550.0 1
Cytochrome P450 2C19
CHEMBL3622
 Ki 5.61 5.61 2430.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.4 5.4 4010.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 5.07 5.07 8560.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 4.88 4.88 13150.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.3 4.3 50000.0 1
Cytochrome P450 2C8
CHEMBL3721
 IC50 4.3 4.3 50000.0 1
Cytochrome P450 2B6
CHEMBL4729
 IC50 4.3 4.3 50000.0 1
Cytochrome P450 2E1
CHEMBL5281
 IC50 4.3 4.3 50000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 261.2 mL.min-1.g-1 Homo sapiens
T1/2 0.4422 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 2C9 IC50 = 550.0 nM 6.26 Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pre... 22239545
Cytochrome P450 2C19 Ki = 2430.0 nM 5.61 Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate prein... 22239545
Cytochrome P450 3A4 IC50 = 4010.0 nM 5.4 Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate prei... 22239545
Cytochrome P450 1A2 IC50 = 8560.0 nM 5.07 Inhibition of CYP1A2 in human liver microsomes using phenacetin preincubated for... 22239545
Cytochrome P450 2D6 IC50 = 13150.0 nM 4.88 Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substra... 22239545
Cytochrome P450 2B6 IC50 = 50000.0 nM 4.3 Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate prei... 22239545
Cytochrome P450 2C8 IC50 = 50000.0 nM 4.3 Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate pre... 22239545
Cytochrome P450 2C19 IC50 = 50000.0 nM 4.3 Inhibition of CYP2C19 in human liver microsomes using (S)-mpheytoin as substrate... 22239545
Cytochrome P450 2E1 IC50 = 50000.0 nM 4.3 Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate ... 22239545

Literature References

PubMed DOI Target Context # Activities
22239545 10.1021/jm201346g Liver microsomes 3
22239545 10.1021/jm201346g Cytochrome P450 2C19 2
22239545 10.1021/jm201346g Cytochrome P450 1A2 1
22239545 10.1021/jm201346g Cytochrome P450 2B6 1
22239545 10.1021/jm201346g Cytochrome P450 2C8 1
22239545 10.1021/jm201346g Cytochrome P450 2C9 1
22239545 10.1021/jm201346g Cytochrome P450 2D6 1
22239545 10.1021/jm201346g Cytochrome P450 2E1 1
22239545 10.1021/jm201346g Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine