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Compound Detail

CHEMBL360541

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Basic Information

ChEMBL ID CHEMBL360541
Phase Preclinical
Structure Type MOL
InChI Key BGKUWZFWNZFRMO-UHFFFAOYSA-N
7
Targets
15
Activities
2
Assay Types
4
PK Parameters
11
Publications
0
Known Names

Molecular Properties

132.2
MW (Da)
0.39
ALogP
2
HBA
1
HBD
38.9
PSA (Ų)
0.52
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H8N2
MW 132.17
Aromatic Rings 1
Heavy Atoms 10
NP-Likeness -0.72

Activity Summary

Ki 10 meas. best 7.4
IC50 5 meas. best 6.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 2A6
CHEMBL5282
 Ki 7.4 7.005 40.0 4
Cytochrome P450 2A6
CHEMBL5282
 IC50 6.29 6.29 514.0 2
Cytochrome P450 2C9
CHEMBL3397
 Ki 5.92 5.92 1200.0 1
Cytochrome P450 2E1
CHEMBL5281
 Ki 4.98 4.98 10500.0 1
Cytochrome P450 2C19
CHEMBL3622
 Ki 4.89 4.89 12900.0 1
Cytochrome P450 3A4
CHEMBL340
 Ki 4.82 4.82 15200.0 1
Cytochrome P450 2D6
CHEMBL289
 Ki 4.22 4.22 60500.0 1
Cytochrome P450 2B6
CHEMBL4729
 Ki 4.08 4.08 82500.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.233 hr Mus musculus
T1/2 1.05 hr Homo sapiens
t1/2 - - Homo sapiens
t1/2 - - Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 2A6 Ki = 40.0 nM 7.4 Time dependent inhibition of CYP2A6 in human microsomes assessed as reduction in... -
Cytochrome P450 2A6 Ki = 90.0 nM 7.05 Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6 15634016
Cytochrome P450 2A6 Ki = 90.0 nM 7.05 Inhibition of human CYP2A6 expressed in insect cell membranes assessed as reduct... -
Cytochrome P450 2A6 Ki = 300.0 nM 6.52 Inhibition of human CYP2A6 17125252
Cytochrome P450 2A6 IC50 = 514.0 nM 6.29 Inhibition Assay: The inhibition of human CYP2A6-mediated 7-hydroxy coumarin for... -
Cytochrome P450 2A6 IC50 = 514.0 nM 6.29 Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduc... -
Cytochrome P450 2C9 Ki = 1200.0 nM 5.92 Inhibition of human CYP2C9 17125252
Cytochrome P450 2E1 Ki = 10500.0 nM 4.98 Inhibition of human CYP2E1 17125252
Cytochrome P450 2C19 Ki = 12900.0 nM 4.89 Inhibition of human CYP2C19 17125252
Cytochrome P450 3A4 Ki = 15200.0 nM 4.82 Inhibition of human CYP3A4 17125252
Cytochrome P450 2D6 Ki = 60500.0 nM 4.22 Inhibition of human CYP2D6 17125252
Cytochrome P450 2B6 Ki = 82500.0 nM 4.08 Inhibition of human CYP2B6 17125252

Literature References

PubMed DOI Target Context # Activities
17125252 10.1021/jm060519r ADMET 6
15634016 10.1021/jm049696n Cytochrome P450 2A6 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