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Compound Detail

CHEMBL360999

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Cn1cnc(-c2cccnc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL360999
Phase Preclinical
Structure Type MOL
InChI Key IMFKJIBLFGZFSW-UHFFFAOYSA-N
5
Targets
24
Activities
2
Assay Types
3
PK Parameters
18
Publications
0
Known Names

Molecular Properties

159.2
MW (Da)
1.48
ALogP
3
HBA
0
HBD
30.7
PSA (Ų)
0.63
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 C9H9N3
MW 159.19
Aromatic Rings 2
Heavy Atoms 12
NP-Likeness -1.39

Activity Summary

IC50 16 meas. best 6.13
Ki 8 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 2A6
CHEMBL5282
 Ki 6.89 6.645 130.0 2
Cytochrome P450 2A6
CHEMBL5282
 IC50 6.13 6.1267 748.0 3
Cytochrome P450 2E1
CHEMBL5281
 Ki 5.7 5.7 2000.0 1
Cytochrome P450 2E1
CHEMBL5281
 IC50 5.39 5.39 4100.0 2
Cytochrome P450 2C9
CHEMBL3397
 Ki 4.4 4.4 39700.0 1
Cytochrome P450 2C19
CHEMBL3622
 Ki 4.21 4.21 61000.0 1
Cytochrome P450 2B6
CHEMBL4729
 Ki 4.14 4.14 73000.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.1 4.1 79500.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 8.017 hr Mus musculus
t1/2 - - Homo sapiens
T1/2 8.017 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 2A6 Ki = 130.0 nM 6.89 Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6 15634016
Cytochrome P450 2A6 Ki = 400.0 nM 6.4 Inhibition of human CYP2A6 17125252
Cytochrome P450 2A6 IC50 = 748.0 nM 6.13 Inhibition Assay: The inhibition of human CYP2A6-mediated 7-hydroxy coumarin for... -
Cytochrome P450 2A6 IC50 = 748.0 nM 6.13 Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduc... -
Cytochrome P450 2A6 IC50 = 750.0 nM 6.12 Inhibitory concentration value against human cytochrome P-450 2A6 15634016
Cytochrome P450 2E1 Ki = 2000.0 nM 5.7 Inhibition of human CYP2E1 17125252
Cytochrome P450 2E1 IC50 = 4100.0 nM 5.39 Inhibitory concentration value against human cytochrome P-450 2E1 15634016
Cytochrome P450 2E1 IC50 = 4100.0 nM 5.39 Inhibition of human CYP2E1 assessed as reduction in specific vivid-blue substrat... -
Cytochrome P450 2C9 Ki = 39700.0 nM 4.4 Inhibition of human CYP2C9 17125252
Cytochrome P450 2C19 Ki = 61000.0 nM 4.21 Inhibition of human CYP2C19 17125252
Cytochrome P450 2B6 Ki = 73000.0 nM 4.14 Inhibition of human CYP2B6 17125252
Cytochrome P450 2C9 IC50 = 79500.0 nM 4.1 Inhibitory concentration against human cytochrome P-450 2C9 15634016
Cytochrome P450 2C9 IC50 = 79500.0 nM 4.1 Inhibition of human CYP2C9 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
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
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