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Compound Detail

CHEMBL179618

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c1cncc(-c2cccs2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL179618
Phase Preclinical
Structure Type MOL
InChI Key ZHBLIWDUZHFSJW-UHFFFAOYSA-N
5
Targets
17
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

161.2
MW (Da)
2.81
ALogP
2
HBA
0
HBD
12.9
PSA (Ų)
0.63
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H7NS
MW 161.23
Aromatic Rings 2
Heavy Atoms 11
NP-Likeness -2.09

Activity Summary

IC50 15 meas. best 5.52
Ki 2 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 2A6
CHEMBL5282
 Ki 5.92 5.92 1200.0 2
Cytochrome P450 2A6
CHEMBL5282
 IC50 5.52 5.2467 3050.0 6
Cytochrome P450 2E1
CHEMBL5281
 IC50 5.39 5.39 4100.0 2
Cytochrome P450 3A4
CHEMBL340
 IC50 4.24 4.24 57000.0 1
Cytochrome P450 2B6
CHEMBL4729
 IC50 4.15 4.15 70800.0 2
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.0 4.0 99200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 2A6 Ki = 1200.0 nM 5.92 Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6 15634016
Cytochrome P450 2A6 Ki = 1200.0 nM 5.92 Inhibition of human CYP2A6 expressed in insect cell membranes assessed as reduct... -
Cytochrome P450 2A6 IC50 = 3050.0 nM 5.52 Inhibition Assay: The inhibition of human CYP2A6-mediated 7-hydroxy coumarin for... -
Cytochrome P450 2A6 IC50 = 3050.0 nM 5.52 Inhibition of CYP2A6 in human liver microsomes assessed as reduction in CYP2A6-m... -
Cytochrome P450 2E1 IC50 = 4100.0 nM 5.39 Inhibitory concentration value against human cytochrome P-450 2E1 15634016
Cytochrome P450 2E1 IC50 = 4100.0 nM 5.39 Inhibition of human CYP2E1 assessed as reduction in specific vivid-blue substrat... -
Cytochrome P450 2A6 IC50 = 7800.0 nM 5.11 Inhibitory concentration value against human cytochrome P-450 2A6 15634016
Cytochrome P450 2A6 IC50 = 7800.0 nM 5.11 Inhibition Assay: The inhibition of human CYP2A6-mediated 7-hydroxy coumarin for... -
Cytochrome P450 2A6 IC50 = 7800.0 nM 5.11 Inhibition Assay: The inhibition of human CYP2A6-mediated 7-hydroxy coumarin for... -
Cytochrome P450 2A6 IC50 = 7800.0 nM 5.11 Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduc... -
Cytochrome P450 3A4 IC50 = 57000.0 nM 4.24 Inhibitory concentration value against human cytochrome P-450 3A4 15634016
Cytochrome P450 2B6 IC50 = 70800.0 nM 4.15 Inhibitory concentration value against human cytochrome P-450 2B6 15634016
Cytochrome P450 2B6 IC50 = 70800.0 nM 4.15 Inhibition of human CYP2B6 assessed as reduction in specific vivid-blue substrat... -
Cytochrome P450 2C9 IC50 = 99200.0 nM 4.0 Inhibitory concentration against human cytochrome P-450 2C9 15634016
Cytochrome P450 2C9 IC50 = 99200.0 nM 4.0 Inhibition of human CYP2C9 assessed as reduction in specific vivid-blue substrat... -

Literature References

PubMed DOI Target Context # Activities
15634016 10.1021/jm049696n ADMET 6
15634016 10.1021/jm049696n Cytochrome P450 2A6 2
15634016 10.1021/jm049696n Cytochrome P450 3A4 1
15634016 10.1021/jm049696n Cytochrome P450 2E1 1
15634016 10.1021/jm049696n Cytochrome P450 2B6 1
15634016 10.1021/jm049696n Cytochrome P450 2C9 1
15634016 10.1021/jm049696n Cytochrome P450 2C19 1
15634016 10.1021/jm049696n Cytochrome P450 2D6 1

Data from ChEMBL 36 via Core Engine