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Compound Detail

CHEMBL361364

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CCn1cnc(-c2cccnc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL361364
Phase Preclinical
Structure Type MOL
InChI Key RBKCNBISIDBWKZ-UHFFFAOYSA-N
6
Targets
17
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

173.2
MW (Da)
1.97
ALogP
3
HBA
0
HBD
30.7
PSA (Ų)
0.69
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 C10H11N3
MW 173.22
Aromatic Rings 2
Heavy Atoms 13
NP-Likeness -1.61

Activity Summary

IC50 15 meas. best 5.51
Ki 2 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 2A6
CHEMBL5282
 Ki 6.28 6.28 520.0 2
Cytochrome P450 2A6
CHEMBL5282
 IC50 5.51 5.5033 3100.0 3
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.33 4.33 46400.0 2
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.12 4.12 75200.0 2
Cytochrome P450 3A4
CHEMBL340
 IC50 4.1 4.1 79200.0 2
Cytochrome P450 2E1
CHEMBL5281
 IC50 4.1 4.1 80000.0 2
Cytochrome P450 2B6
CHEMBL4729
 IC50 4.08 4.08 83100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 2A6 Ki = 520.0 nM 6.28 Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6 15634016
Cytochrome P450 2A6 Ki = 520.0 nM 6.28 Inhibition of human CYP2A6 expressed in insect cell membranes assessed as reduct... -
Cytochrome P450 2A6 IC50 = 3100.0 nM 5.51 Inhibitory concentration value against human cytochrome P-450 2A6 15634016
Cytochrome P450 2A6 IC50 = 3140.0 nM 5.5 Inhibition Assay: The inhibition of human CYP2A6-mediated 7-hydroxy coumarin for... -
Cytochrome P450 2A6 IC50 = 3140.0 nM 5.5 Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduc... -
Cytochrome P450 2C19 IC50 = 46400.0 nM 4.33 Inhibitory concentration value against human cytochrome P-450 2C19 15634016
Cytochrome P450 2C19 IC50 = 46400.0 nM 4.33 Inhibition of human CYP2C19 assessed as reduction in specific vivid-blue substra... -
Cytochrome P450 2C9 IC50 = 75200.0 nM 4.12 Inhibitory concentration against human cytochrome P-450 2C9 15634016
Cytochrome P450 2C9 IC50 = 75200.0 nM 4.12 Inhibition of human CYP2C9 assessed as reduction in specific vivid-blue substrat... -
Cytochrome P450 3A4 IC50 = 79200.0 nM 4.1 Inhibitory concentration value against human cytochrome P-450 3A4 15634016
Cytochrome P450 2E1 IC50 = 80000.0 nM 4.1 Inhibitory concentration value against human cytochrome P-450 2E1 15634016
Cytochrome P450 3A4 IC50 = 79200.0 nM 4.1 Inhibition of CYP3A4 in human liver microsomes assessed as reduction in enzyme-m... -
Cytochrome P450 2E1 IC50 = 80000.0 nM 4.1 Inhibition of human CYP2E1 assessed as reduction in specific vivid-blue substrat... -
Cytochrome P450 2B6 IC50 = 83100.0 nM 4.08 Inhibitory concentration value against human cytochrome P-450 2B6 15634016
Cytochrome P450 2B6 IC50 = 83100.0 nM 4.08 Inhibition of human CYP2B6 assessed as reduction in specific vivid-blue substrat... -

Literature References

PubMed DOI Target Context # Activities
15634016 10.1021/jm049696n 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

Data from ChEMBL 36 via Core Engine