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Compound Detail

CHEMBL359657

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NCc1ccc(-c2cccnc2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL359657
Phase Preclinical
Structure Type MOL
InChI Key JHLIGYPHPBLDDL-UHFFFAOYSA-N
8
Targets
32
Activities
2
Assay Types
4
PK Parameters
19
Publications
0
Known Names

Molecular Properties

190.3
MW (Da)
2.27
ALogP
3
HBA
1
HBD
38.9
PSA (Ų)
0.79
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 C10H10N2S
MW 190.27
Aromatic Rings 2
Heavy Atoms 13
NP-Likeness -1.34

Activity Summary

IC50 22 meas. best 6.8
Ki 10 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 2A6
CHEMBL5282
 Ki 7.7 7.5 20.0 3
Cytochrome P450 2A6
CHEMBL5282
 IC50 6.8 6.446 160.0 5
Cytochrome P450 2A5
CHEMBL4085
 IC50 6.3 6.3 500.0 1
Cytochrome P450 2C19
CHEMBL3622
 Ki 6.0 6.0 1000.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.7 5.7 2000.0 2
Cytochrome P450 2C9
CHEMBL3397
 Ki 5.35 5.35 4500.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.05 5.05 8900.0 2
Cytochrome P450 3A4
CHEMBL340
 IC50 4.81 4.348 15330.0 5
Cytochrome P450 2E1
CHEMBL5281
 Ki 4.7 4.7 20100.0 1
Cytochrome P450 2B6
CHEMBL4729
 Ki 4.58 4.58 26100.0 1
Cytochrome P450 3A4
CHEMBL340
 Ki 4.53 4.53 29400.0 2
Cytochrome P450 2E1
CHEMBL5281
 IC50 4.4 4.4 40200.0 2
Cytochrome P450 2B6
CHEMBL4729
 IC50 4.28 4.28 52200.0 3
Cytochrome P450 2D6
CHEMBL289
 Ki 4.07 4.07 84500.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.65 hr Homo sapiens
T1/2 1.0 hr Mus musculus
T1/2 0.65 hr Homo sapiens
T1/2 1.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 2A6 Ki = 20.0 nM 7.7 Inhibition of human CYP2A6 expressed in insect cell membranes assessed as reduct... -
Cytochrome P450 2A6 Ki = 20.0 nM 7.7 Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6 15634016
Cytochrome P450 2A6 Ki = 80.0 nM 7.1 Inhibition of human CYP2A6 17125252
Cytochrome P450 2A6 IC50 = 160.0 nM 6.8 Inhibition Assay: To gain insight into the selectivity of the synthetic compound... -
Cytochrome P450 2A6 IC50 = 170.0 nM 6.77 Inhibitory concentration value against human cytochrome P-450 2A6 15634016
Cytochrome P450 2A6 IC50 = 170.0 nM 6.77 Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduc... -
Cytochrome P450 2A6 IC50 = 172.0 nM 6.76 Inhibition Assay: The inhibition of human CYP2A6-mediated 7-hydroxy coumarin for... -
Cytochrome P450 2A5 IC50 = 500.0 nM 6.3 Inhibition of mouse CYP2A5 (unknown origin) -
Cytochrome P450 2C19 Ki = 1000.0 nM 6.0 Inhibition of human CYP2C19 17125252
Cytochrome P450 2C19 IC50 = 2000.0 nM 5.7 Inhibition of human CYP2C19 assessed as reduction in specific vivid-blue substra... -
Cytochrome P450 2C19 IC50 = 2000.0 nM 5.7 Inhibitory concentration value against human cytochrome P-450 2C19 15634016
Cytochrome P450 2C9 Ki = 4500.0 nM 5.35 Inhibition of human CYP2C9 17125252
Cytochrome P450 2A6 IC50 = 7440.0 nM 5.13 Inhibition Assay: The inhibition of human CYP2A6-mediated 7-hydroxy coumarin for... -
Cytochrome P450 2C9 IC50 = 8900.0 nM 5.05 Inhibitory concentration against human cytochrome P-450 2C9 15634016
Cytochrome P450 2C9 IC50 = 8900.0 nM 5.05 Inhibition of human CYP2C9 assessed as reduction in specific vivid-blue substrat... -
Cytochrome P450 3A4 IC50 = 15330.0 nM 4.81 Inhibition Assay (Testosterone Hydroxylase): To gain insight into the selectivit... -
Cytochrome P450 2E1 Ki = 20100.0 nM 4.7 Inhibition of human CYP2E1 17125252
Cytochrome P450 2B6 Ki = 26100.0 nM 4.58 Inhibition of human CYP2B6 17125252
Cytochrome P450 3A4 Ki = 29400.0 nM 4.53 Inhibition of human CYP3A4 17125252
Cytochrome P450 3A4 Ki = 29400.0 nM 4.53 Inhibition of CYP3A4 (unknown origin) 36889653

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
36889653 10.1016/j.bmcl.2023.129206 Cytochrome P450 3A4 1
17125252 10.1021/jm060519r Cytochrome P450 2B6 1
17125252 10.1021/jm060519r Cytochrome P450 2D6 1
17125252 10.1021/jm060519r Cytochrome P450 2C19 1
17125252 10.1021/jm060519r Cytochrome P450 2C9 1
17125252 10.1021/jm060519r Cytochrome P450 2E1 1
17125252 10.1021/jm060519r Cytochrome P450 3A4 1
17125252 10.1021/jm060519r Cytochrome P450 2A6 1
17125252 10.1021/jm060519r Mus musculus 1
17125252 10.1021/jm060519r Liver microsomes 1
15634016 10.1021/jm049696n Cytochrome P450 2D6 1
15634016 10.1021/jm049696n Cytochrome P450 2C19 1
15634016 10.1021/jm049696n Cytochrome P450 2C9 1
15634016 10.1021/jm049696n Cytochrome P450 2B6 1
15634016 10.1021/jm049696n Cytochrome P450 2E1 1
15634016 10.1021/jm049696n Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine