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Compound Detail

CHEMBL179621

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Cc1ccsc1-c1ccc(F)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL179621
Phase Preclinical
Structure Type MOL
InChI Key RYGQGRAICBWYPW-UHFFFAOYSA-N
4
Targets
14
Activities
2
Assay Types
3
PK Parameters
11
Publications
0
Known Names

Molecular Properties

193.2
MW (Da)
3.26
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 C10H8FNS
MW 193.25
Aromatic Rings 2
Heavy Atoms 13
NP-Likeness -1.71

Activity Summary

IC50 7 meas. best 5.89
Ki 7 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 2A6
CHEMBL5282
 Ki 6.68 6.5267 210.0 3
Cytochrome P450 2A6
CHEMBL5282
 IC50 5.89 5.89 1290.0 2
Cytochrome P450 2B6
CHEMBL4729
 Ki 5.23 5.23 5900.0 1
Cytochrome P450 2B6
CHEMBL4729
 IC50 4.93 4.93 11800.0 1
Cytochrome P450 3A4
CHEMBL340
 Ki 4.71 4.71 19600.0 1
Cytochrome P450 2C19
CHEMBL3622
 Ki 4.68 4.68 21000.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.41 4.41 39080.0 2
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.39 4.39 40900.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.4 hr Homo sapiens
T1/2 1.4 hr Homo sapiens
t1/2 - - Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 2A6 Ki = 210.0 nM 6.68 Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6 15634016
Cytochrome P450 2A6 Ki = 210.0 nM 6.68 Inhibition of human CYP2A6 expressed in insect cell membranes assessed as reduct... -
Cytochrome P450 2A6 Ki = 600.0 nM 6.22 Inhibition of human CYP2A6 17125252
Cytochrome P450 2A6 IC50 = 1290.0 nM 5.89 Inhibition Assay: The inhibition of human CYP2A6-mediated 7-hydroxy coumarin for... -
Cytochrome P450 2A6 IC50 = 1290.0 nM 5.89 Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduc... -
Cytochrome P450 2B6 Ki = 5900.0 nM 5.23 Inhibition of human CYP2B6 17125252
Cytochrome P450 2B6 IC50 = 11800.0 nM 4.93 Inhibition of human CYP2B6 assessed as reduction in specific vivid-blue substrat... -
Cytochrome P450 3A4 Ki = 19600.0 nM 4.71 Inhibition of human CYP3A4 17125252
Cytochrome P450 2C19 Ki = 21000.0 nM 4.68 Inhibition of human CYP2C19 17125252
Cytochrome P450 3A4 IC50 = 39080.0 nM 4.41 Inhibition Assay (Testosterone Hydroxylase): To gain insight into the selectivit... -
Cytochrome P450 3A4 IC50 = 39080.0 nM 4.41 Inhibition of CYP3A4 in human liver microsomes assessed as reduction in enzyme-m... -
Cytochrome P450 2C19 IC50 = 40900.0 nM 4.39 Inhibition of human CYP2C19 assessed as reduction in specific vivid-blue substra... -

Literature References

PubMed DOI Target Context # Activities
17125252 10.1021/jm060519r ADMET 6
15634016 10.1021/jm049696n Cytochrome P450 2A6 1
17125252 10.1021/jm060519r Mus musculus 1
17125252 10.1021/jm060519r Liver microsomes 1
17125252 10.1021/jm060519r Cytochrome P450 2A6 1
17125252 10.1021/jm060519r Cytochrome P450 3A4 1
17125252 10.1021/jm060519r Cytochrome P450 2E1 1
17125252 10.1021/jm060519r Cytochrome P450 2C9 1
17125252 10.1021/jm060519r Cytochrome P450 2C19 1
17125252 10.1021/jm060519r Cytochrome P450 2D6 1
17125252 10.1021/jm060519r Cytochrome P450 2B6 1

Data from ChEMBL 36 via Core Engine