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Compound Detail

CHEMBL178516

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c1cncc(-c2c[nH]cn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL178516
Phase Preclinical
Structure Type MOL
InChI Key YFOKBFRTGLSZLU-UHFFFAOYSA-N
7
Targets
29
Activities
2
Assay Types
4
PK Parameters
19
Publications
0
Known Names

Molecular Properties

145.2
MW (Da)
1.47
ALogP
2
HBA
1
HBD
41.6
PSA (Ų)
0.66
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 C8H7N3
MW 145.16
Aromatic Rings 2
Heavy Atoms 11
NP-Likeness -1.07

Activity Summary

IC50 19 meas. best 5.82
Ki 10 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 2A6
CHEMBL5282
 Ki 6.6 6.0775 250.0 4
Cytochrome P450 2A6
CHEMBL5282
 IC50 5.82 5.82 1500.0 4
Cytochrome P450 2E1
CHEMBL5281
 Ki 4.89 4.89 12800.0 1
Cytochrome P450 2C9
CHEMBL3397
 Ki 4.68 4.68 20900.0 1
Cytochrome P450 2E1
CHEMBL5281
 IC50 4.59 4.59 25500.0 2
Cytochrome P450 2C19
CHEMBL3622
 Ki 4.57 4.57 26800.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.38 4.38 41800.0 2
Cytochrome P450 2B6
CHEMBL4729
 Ki 4.29 4.29 51500.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.27 4.27 53500.0 2
Cytochrome P450 3A4
CHEMBL340
 Ki 4.16 4.16 70000.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 4.01 4.01 98000.0 2
Cytochrome P450 2D6
CHEMBL289
 Ki 4.0 4.0 100000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 11.63 hr Mus musculus
T1/2 11.68 hr Homo sapiens
T1/2 11.68 hr Homo sapiens
T1/2 11.63 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 2A6 Ki = 250.0 nM 6.6 Inhibition of human CYP2A6 expressed in insect cell membranes assessed as reduct... -
Cytochrome P450 2A6 Ki = 800.0 nM 6.1 Inhibition of human CYP2A6 17125252
Cytochrome P450 2A6 IC50 = 1510.0 nM 5.82 Inhibition Assay: The inhibition of human CYP2A6-mediated 7-hydroxy coumarin for... -
Cytochrome P450 2A6 IC50 = 1510.0 nM 5.82 Inhibition Assay: The inhibition of human CYP2A6-mediated 7-hydroxy coumarin for... -
Cytochrome P450 2A6 IC50 = 1500.0 nM 5.82 Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduc... -
Cytochrome P450 2A6 IC50 = 1500.0 nM 5.82 Inhibitory concentration value against human cytochrome P-450 2A6 15634016
Cytochrome P450 2A6 Ki = 9800.0 nM 5.01 Time dependent inhibition of CYP2A6 in human microsomes assessed as reduction in... -
Cytochrome P450 2E1 Ki = 12800.0 nM 4.89 Inhibition of human CYP2E1 17125252
Cytochrome P450 2C9 Ki = 20900.0 nM 4.68 Inhibition of human CYP2C9 17125252
Cytochrome P450 2E1 IC50 = 25500.0 nM 4.59 Inhibitory concentration value against human cytochrome P-450 2E1 15634016
Cytochrome P450 2E1 IC50 = 25500.0 nM 4.59 Inhibition of human CYP2E1 assessed as reduction in specific vivid-blue substrat... -
Cytochrome P450 2C19 Ki = 26800.0 nM 4.57 Inhibition of human CYP2C19 17125252
Cytochrome P450 2C9 IC50 = 41800.0 nM 4.38 Inhibitory concentration against human cytochrome P-450 2C9 15634016
Cytochrome P450 2C9 IC50 = 41800.0 nM 4.38 Inhibition of human CYP2C9 assessed as reduction in specific vivid-blue substrat... -
Cytochrome P450 2B6 Ki = 51500.0 nM 4.29 Inhibition of human CYP2B6 17125252
Cytochrome P450 2C19 IC50 = 53500.0 nM 4.27 Inhibition of human CYP2C19 assessed as reduction in specific vivid-blue substra... -
Cytochrome P450 2C19 IC50 = 53500.0 nM 4.27 Inhibitory concentration value against human cytochrome P-450 2C19 15634016
Cytochrome P450 3A4 Ki = 70000.0 nM 4.16 Inhibition of human CYP3A4 17125252
Cytochrome P450 2D6 IC50 = 98000.0 nM 4.01 Inhibition of human CYP2D6 assessed as reduction in specific vivid-blue substrat... -

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
18665584 10.1021/jm800512z Indoleamine 2,3-dioxygenase 1 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 Liver microsomes 1
17125252 10.1021/jm060519r Mus musculus 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