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Compound Detail

CHEMBL179005

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Fc1ccc(-c2ccsc2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL179005
Phase Preclinical
Structure Type MOL
InChI Key UJFDLQZAPFUWOD-UHFFFAOYSA-N
3
Targets
16
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

179.2
MW (Da)
2.95
ALogP
2
HBA
0
HBD
12.9
PSA (Ų)
0.61
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 C9H6FNS
MW 179.22
Aromatic Rings 2
Heavy Atoms 12
NP-Likeness -2.43

Activity Summary

IC50 14 meas. best 5.24
Ki 2 meas. best 6.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 2A6
CHEMBL5282
 Ki 6.01 6.01 970.0 2
Cytochrome P450 2A6
CHEMBL5282
 IC50 5.24 5.2333 5800.0 3
Cytochrome P450 2E1
CHEMBL5281
 IC50 5.14 5.14 7200.0 2
Cytochrome P450 2B6
CHEMBL4729
 IC50 4.14 4.14 72100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 2A6 Ki = 970.0 nM 6.01 Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6 15634016
Cytochrome P450 2A6 Ki = 970.0 nM 6.01 Inhibition of human CYP2A6 expressed in insect cell membranes assessed as reduct... -
Cytochrome P450 2A6 IC50 = 5800.0 nM 5.24 Inhibitory concentration value against human cytochrome P-450 2A6 15634016
Cytochrome P450 2A6 IC50 = 5840.0 nM 5.23 Inhibition Assay: The inhibition of human CYP2A6-mediated 7-hydroxy coumarin for... -
Cytochrome P450 2A6 IC50 = 5840.0 nM 5.23 Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduc... -
Cytochrome P450 2E1 IC50 = 7200.0 nM 5.14 Inhibitory concentration value against human cytochrome P-450 2E1 15634016
Cytochrome P450 2E1 IC50 = 7200.0 nM 5.14 Inhibition of human CYP2E1 assessed as reduction in specific vivid-blue substrat... -
Cytochrome P450 2B6 IC50 = 72100.0 nM 4.14 Inhibitory concentration value against human cytochrome P-450 2B6 15634016
Cytochrome P450 2B6 IC50 = 72100.0 nM 4.14 Inhibition of human CYP2B6 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