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Compound Detail

CHEMBL362702

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CC(=O)c1ccc(-c2cccnc2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL362702
Phase Preclinical
Structure Type MOL
InChI Key YOYYBAFJQXCJDK-UHFFFAOYSA-N
4
Targets
16
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

203.3
MW (Da)
3.01
ALogP
3
HBA
0
HBD
30.0
PSA (Ų)
0.70
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 C11H9NOS
MW 203.27
Aromatic Rings 2
Heavy Atoms 14
NP-Likeness -1.08

Activity Summary

IC50 14 meas. best 5.07
Ki 2 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 2A6
CHEMBL5282
 Ki 5.85 5.85 1400.0 2
Cytochrome P450 2A6
CHEMBL5282
 IC50 5.07 5.07 8600.0 3
Cytochrome P450 3A4
CHEMBL340
 IC50 4.57 4.57 26900.0 3
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.2 4.2 62700.0 2
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.01 4.01 98200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 2A6 Ki = 1400.0 nM 5.85 Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6 15634016
Cytochrome P450 2A6 Ki = 1400.0 nM 5.85 Inhibition of human CYP2A6 expressed in insect cell membranes assessed as reduct... -
Cytochrome P450 2A6 IC50 = 8600.0 nM 5.07 Inhibitory concentration value against human cytochrome P-450 2A6 15634016
Cytochrome P450 2A6 IC50 = 8610.0 nM 5.07 Inhibition Assay: The inhibition of human CYP2A6-mediated 7-hydroxy coumarin for... -
Cytochrome P450 2A6 IC50 = 8610.0 nM 5.07 Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduc... -
Cytochrome P450 3A4 IC50 = 27000.0 nM 4.57 Inhibitory concentration value against human cytochrome P-450 3A4 15634016
Cytochrome P450 3A4 IC50 = 26900.0 nM 4.57 Inhibition Assay (Testosterone Hydroxylase): To gain insight into the selectivit... -
Cytochrome P450 3A4 IC50 = 26900.0 nM 4.57 Inhibition of CYP3A4 in human liver microsomes assessed as reduction in enzyme-m... -
Cytochrome P450 2C19 IC50 = 62700.0 nM 4.2 Inhibitory concentration value against human cytochrome P-450 2C19 15634016
Cytochrome P450 2C19 IC50 = 62700.0 nM 4.2 Inhibition of human CYP2C19 assessed as reduction in specific vivid-blue substra... -
Cytochrome P450 2C9 IC50 = 98200.0 nM 4.01 Inhibitory concentration against human cytochrome P-450 2C9 15634016
Cytochrome P450 2C9 IC50 = 98200.0 nM 4.01 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