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Compound Detail

CHEMBL2013097

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CC(=O)NN1C(=O)C(Cc2ccccc2)=NN2C1=NN(C(C)=O)C2(C)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2013097
Phase Preclinical
Structure Type MOL
InChI Key RAMGPGBKDPRXDX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

452.9
MW (Da)
2.44
ALogP
6
HBA
1
HBD
97.7
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21ClN6O3
MW 452.90
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.63

Activity Summary

IC50 1 meas. best 8.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 1A1
CHEMBL2922
 IC50 8.24 8.24 5.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 1A1 IC50 = 5.69 nM 8.24 Inhibition of CYP1A1 activity in rat liver microsomes using benzo[alpha]pyrene a... 22414679

Literature References

PubMed DOI Target Context # Activities
22414679 10.1016/j.bmc.2012.02.041 Mus musculus 3
22414679 10.1016/j.bmc.2012.02.041 Cytochrome P450 1A1 2

Data from ChEMBL 36 via Core Engine