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Compound Detail

CHEMBL179477

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c1cncc(-n2ccnc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL179477
Phase Preclinical
Structure Type MOL
InChI Key HBSOMQPAIFVKGZ-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

145.2
MW (Da)
1.27
ALogP
3
HBA
0
HBD
30.7
PSA (Ų)
0.60
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 -2.50

Activity Summary

IC50 7 meas. best 6.44
Ki 2 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 2A6
CHEMBL5282
 IC50 6.44 5.8225 360.0 4
Cytochrome P450 2A6
CHEMBL5282
 Ki 6.21 6.21 620.0 2
Cytochrome P450 3A4
CHEMBL340
 IC50 4.11 4.11 77540.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 2A6 IC50 = 360.0 nM 6.44 Inhibition Assay: The inhibition of human CYP2A6-mediated 7-hydroxy coumarin for... -
Cytochrome P450 2A6 Ki = 620.0 nM 6.21 Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6 15634016
Cytochrome P450 2A6 Ki = 620.0 nM 6.21 Inhibition of human CYP2A6 expressed in insect cell membranes assessed as reduct... -
Cytochrome P450 2A6 IC50 = 1020.0 nM 5.99 Inhibition Assay: The inhibition of human CYP2A6-mediated 7-hydroxy coumarin for... -
Cytochrome P450 2A6 IC50 = 3740.0 nM 5.43 Inhibition Assay: The inhibition of human CYP2A6-mediated 7-hydroxy coumarin for... -
Cytochrome P450 2A6 IC50 = 3740.0 nM 5.43 Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduc... -
Cytochrome P450 3A4 IC50 = 77540.0 nM 4.11 Inhibition Assay (Testosterone Hydroxylase): To gain insight into the selectivit... -
Cytochrome P450 3A4 IC50 = 77540.0 nM 4.11 Inhibition of CYP3A4 in human liver microsomes assessed as reduction in enzyme-m... -

Literature References

PubMed DOI Target Context # Activities
15634016 10.1021/jm049696n Cytochrome P450 2A6 1

Data from ChEMBL 36 via Core Engine