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Compound Detail

CHEMBL369285

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CNCc1ccc(-c2cccnc2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL369285
Phase Preclinical
Structure Type MOL
InChI Key ZSTXLHXHAPANSL-UHFFFAOYSA-N
5
Targets
12
Activities
2
Assay Types
3
PK Parameters
11
Publications
0
Known Names

Molecular Properties

204.3
MW (Da)
2.53
ALogP
3
HBA
1
HBD
24.9
PSA (Ų)
0.83
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H12N2S
MW 204.30
Aromatic Rings 2
Heavy Atoms 14
NP-Likeness -1.32

Activity Summary

IC50 6 meas. best 6.05
Ki 6 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 2A6
CHEMBL5282
 Ki 6.75 6.5733 180.0 3
Cytochrome P450 2A5
CHEMBL4085
 IC50 6.05 6.05 900.0 1
Cytochrome P450 2A6
CHEMBL5282
 IC50 5.96 5.96 1100.0 2
Cytochrome P450 2C19
CHEMBL3622
 Ki 4.52 4.52 29900.0 1
Cytochrome P450 2C9
CHEMBL3397
 Ki 4.47 4.47 33900.0 1
Cytochrome P450 2D6
CHEMBL289
 Ki 4.25 4.25 56500.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.22 4.22 59800.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.17 4.17 67700.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.6 hr Homo sapiens
T1/2 1.6 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 = 180.0 nM 6.75 Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6 15634016
Cytochrome P450 2A6 Ki = 180.0 nM 6.75 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 2A5 IC50 = 900.0 nM 6.05 Inhibition of mouse CYP2A5 (unknown origin) -
Cytochrome P450 2A6 IC50 = 1100.0 nM 5.96 Inhibition Assay: The inhibition of human CYP2A6-mediated 7-hydroxy coumarin for... -
Cytochrome P450 2A6 IC50 = 1100.0 nM 5.96 Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduc... -
Cytochrome P450 2C19 Ki = 29900.0 nM 4.52 Inhibition of human CYP2C19 17125252
Cytochrome P450 2C9 Ki = 33900.0 nM 4.47 Inhibition of human CYP2C9 17125252
Cytochrome P450 2D6 Ki = 56500.0 nM 4.25 Inhibition of human CYP2D6 17125252
Cytochrome P450 2C19 IC50 = 59800.0 nM 4.22 Inhibition of human CYP2C19 assessed as reduction in specific vivid-blue substra... -
Cytochrome P450 2C9 IC50 = 67700.0 nM 4.17 Inhibition of human CYP2C9 assessed as reduction in specific vivid-blue substrat... -

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