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Compound Detail

CHEMBL179704

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Cc1cscc1-c1cccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL179704
Phase Preclinical
Structure Type MOL
InChI Key RRFCTHIOMKUJRQ-UHFFFAOYSA-N
8
Targets
23
Activities
2
Assay Types
4
PK Parameters
18
Publications
0
Known Names

Molecular Properties

175.3
MW (Da)
3.12
ALogP
2
HBA
0
HBD
12.9
PSA (Ų)
0.65
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 C10H9NS
MW 175.26
Aromatic Rings 2
Heavy Atoms 12
NP-Likeness -1.17

Activity Summary

IC50 16 meas. best 6.12
Ki 7 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 2A6
CHEMBL5282
 Ki 6.6 6.325 250.0 2
Cytochrome P450 2A5
CHEMBL4085
 IC50 6.12 6.12 750.0 1
Cytochrome P450 2A6
CHEMBL5282
 IC50 5.82 5.7525 1500.0 4
Cytochrome P450 2B6
CHEMBL4729
 Ki 5.51 5.51 3100.0 1
Cytochrome P450 2E1
CHEMBL5281
 Ki 5.51 5.51 3100.0 1
Cytochrome P450 2B6
CHEMBL4729
 IC50 5.2 5.2 6260.0 2
Cytochrome P450 2E1
CHEMBL5281
 IC50 5.2 5.2 6280.0 2
Cytochrome P450 2C19
CHEMBL3622
 Ki 4.9 4.9 12500.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.6 4.6 24900.0 2
Cytochrome P450 2C9
CHEMBL3397
 Ki 4.21 4.21 61500.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.09 4.09 80900.0 1
Cytochrome P450 2D6
CHEMBL289
 Ki 4.01 4.01 96500.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.7833 hr Mus musculus
T1/2 0.5333 hr Homo sapiens
T1/2 7.15 hr Homo sapiens
T1/2 0.7833 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 2A6 Ki = 250.0 nM 6.6 Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6 15634016
Cytochrome P450 2A5 IC50 = 750.0 nM 6.12 Inhibition of mouse CYP2A5 (unknown origin) -
Cytochrome P450 2A6 Ki = 900.0 nM 6.05 Inhibition of human CYP2A6 17125252
Cytochrome P450 2A6 IC50 = 1500.0 nM 5.82 Inhibitory concentration value against human cytochrome P-450 2A6 15634016
Cytochrome P450 2A6 IC50 = 1850.0 nM 5.73 Inhibition Assay: The inhibition of human CYP2A6-mediated 7-hydroxy coumarin for... -
Cytochrome P450 2A6 IC50 = 1850.0 nM 5.73 Inhibition Assay: The inhibition of human CYP2A6-mediated 7-hydroxy coumarin for... -
Cytochrome P450 2A6 IC50 = 1850.0 nM 5.73 Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduc... -
Cytochrome P450 2B6 Ki = 3100.0 nM 5.51 Inhibition of human CYP2B6 17125252
Cytochrome P450 2E1 Ki = 3100.0 nM 5.51 Inhibition of human CYP2E1 17125252
Cytochrome P450 2E1 IC50 = 6300.0 nM 5.2 Inhibitory concentration value against human cytochrome P-450 2E1 15634016
Cytochrome P450 2B6 IC50 = 6300.0 nM 5.2 Inhibitory concentration value against human cytochrome P-450 2B6 15634016
Cytochrome P450 2E1 IC50 = 6280.0 nM 5.2 Inhibition of human CYP2E1 assessed as reduction in specific vivid-blue substrat... -
Cytochrome P450 2B6 IC50 = 6260.0 nM 5.2 Inhibition of human CYP2B6 assessed as reduction in specific vivid-blue substrat... -
Cytochrome P450 2C19 Ki = 12500.0 nM 4.9 Inhibition of human CYP2C19 17125252
Cytochrome P450 2C19 IC50 = 24900.0 nM 4.6 Inhibitory concentration value against human cytochrome P-450 2C19 15634016
Cytochrome P450 2C19 IC50 = 24900.0 nM 4.6 Inhibition of human CYP2C19 assessed as reduction in specific vivid-blue substra... -
Cytochrome P450 2C9 Ki = 61500.0 nM 4.21 Inhibition of human CYP2C9 17125252
Cytochrome P450 3A4 IC50 = 80900.0 nM 4.09 Inhibitory concentration value against human cytochrome P-450 3A4 15634016
Cytochrome P450 2D6 Ki = 96500.0 nM 4.01 Inhibition of human CYP2D6 17125252

Literature References

PubMed DOI Target Context # Activities
15634016 10.1021/jm049696n ADMET 6
17125252 10.1021/jm060519r 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
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