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Compound Detail

CHEMBL179398

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O=Cc1ccc(-c2cccnc2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL179398
Phase Preclinical
Structure Type MOL
InChI Key DIQWXENHCURRML-UHFFFAOYSA-N
6
Targets
16
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

189.2
MW (Da)
2.62
ALogP
3
HBA
0
HBD
30.0
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H7NOS
MW 189.24
Aromatic Rings 2
Heavy Atoms 13
NP-Likeness -1.40

Activity Summary

IC50 14 meas. best 5.32
Ki 2 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 2A6
CHEMBL5282
 Ki 6.1 6.1 790.0 2
Cytochrome P450 2A6
CHEMBL5282
 IC50 5.32 5.32 4770.0 3
Cytochrome P450 2B6
CHEMBL4729
 IC50 4.67 4.67 21600.0 2
Cytochrome P450 3A4
CHEMBL340
 IC50 4.62 4.62 23900.0 3
Cytochrome P450 2E1
CHEMBL5281
 IC50 4.46 4.46 34300.0 2
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.26 4.26 55200.0 2
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.19 4.19 65200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 2A6 Ki = 790.0 nM 6.1 Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6 15634016
Cytochrome P450 2A6 Ki = 790.0 nM 6.1 Inhibition of human CYP2A6 expressed in insect cell membranes assessed as reduct... -
Cytochrome P450 2A6 IC50 = 4800.0 nM 5.32 Inhibitory concentration value against human cytochrome P-450 2A6 15634016
Cytochrome P450 2A6 IC50 = 4770.0 nM 5.32 Inhibition Assay: The inhibition of human CYP2A6-mediated 7-hydroxy coumarin for... -
Cytochrome P450 2A6 IC50 = 4770.0 nM 5.32 Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduc... -
Cytochrome P450 2B6 IC50 = 21600.0 nM 4.67 Inhibitory concentration value against human cytochrome P-450 2B6 15634016
Cytochrome P450 2B6 IC50 = 21600.0 nM 4.67 Inhibition of human CYP2B6 assessed as reduction in specific vivid-blue substrat... -
Cytochrome P450 3A4 IC50 = 23900.0 nM 4.62 Inhibitory concentration value against human cytochrome P-450 3A4 15634016
Cytochrome P450 3A4 IC50 = 23930.0 nM 4.62 Inhibition Assay (Testosterone Hydroxylase): To gain insight into the selectivit... -
Cytochrome P450 3A4 IC50 = 23930.0 nM 4.62 Inhibition of CYP3A4 in human liver microsomes assessed as reduction in enzyme-m... -
Cytochrome P450 2E1 IC50 = 34300.0 nM 4.46 Inhibitory concentration value against human cytochrome P-450 2E1 15634016
Cytochrome P450 2E1 IC50 = 34300.0 nM 4.46 Inhibition of human CYP2E1 assessed as reduction in specific vivid-blue substrat... -
Cytochrome P450 2C9 IC50 = 55200.0 nM 4.26 Inhibitory concentration against human cytochrome P-450 2C9 15634016
Cytochrome P450 2C9 IC50 = 55200.0 nM 4.26 Inhibition of human CYP2C9 assessed as reduction in specific vivid-blue substrat... -
Cytochrome P450 2C19 IC50 = 65200.0 nM 4.19 Inhibitory concentration value against human cytochrome P-450 2C19 15634016
Cytochrome P450 2C19 IC50 = 65200.0 nM 4.19 Inhibition of human CYP2C19 assessed as reduction in specific vivid-blue substra... -

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