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Compound Detail

CHEMBL178534

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O/N=C/c1ccc(-c2cccnc2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL178534
Phase Preclinical
Structure Type MOL
InChI Key HRTKQHILWNVFIX-KPKJPENVSA-N
4
Targets
16
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

204.2
MW (Da)
2.62
ALogP
4
HBA
1
HBD
45.5
PSA (Ų)
0.46
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 C10H8N2OS
MW 204.25
Aromatic Rings 2
Heavy Atoms 14
NP-Likeness -1.51

Activity Summary

IC50 14 meas. best 5.85
Ki 2 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 2A6
CHEMBL5282
 Ki 6.62 6.62 240.0 2
Cytochrome P450 2A6
CHEMBL5282
 IC50 5.85 5.85 1400.0 2
Cytochrome P450 2E1
CHEMBL5281
 IC50 5.38 5.38 4200.0 2
Cytochrome P450 3A4
CHEMBL340
 IC50 4.89 4.89 12980.0 2
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.43 4.43 37200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 2A6 Ki = 240.0 nM 6.62 Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6 15634016
Cytochrome P450 2A6 Ki = 240.0 nM 6.62 Inhibition of human CYP2A6 expressed in insect cell membranes assessed as reduct... -
Cytochrome P450 2A6 IC50 = 1400.0 nM 5.85 Inhibitory concentration value against human cytochrome P-450 2A6 15634016
Cytochrome P450 2A6 IC50 = 1400.0 nM 5.85 Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduc... -
Cytochrome P450 2E1 IC50 = 4200.0 nM 5.38 Inhibitory concentration value against human cytochrome P-450 2E1 15634016
Cytochrome P450 2E1 IC50 = 4200.0 nM 5.38 Inhibition of human CYP2E1 assessed as reduction in specific vivid-blue substrat... -
Cytochrome P450 3A4 IC50 = 13000.0 nM 4.89 Inhibitory concentration value against human cytochrome P-450 3A4 15634016
Cytochrome P450 3A4 IC50 = 12980.0 nM 4.89 Inhibition of CYP3A4 in human liver microsomes assessed as reduction in enzyme-m... -
Cytochrome P450 2C19 IC50 = 37200.0 nM 4.43 Inhibitory concentration value against human cytochrome P-450 2C19 15634016
Cytochrome P450 2C19 IC50 = 37200.0 nM 4.43 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