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Compound Detail

CHEMBL2064460

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CC1(C#N)C=CC(=O)C(C#N)=C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2064460
Phase Preclinical
Structure Type MOL
InChI Key XQSQRCISVARJAY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

158.2
MW (Da)
1.11
ALogP
3
HBA
0
HBD
64.7
PSA (Ų)
0.53
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 C9H6N2O
MW 158.16
Aromatic Rings 0
Heavy Atoms 12
NP-Likeness 0.65

Activity Summary

IC50 1 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 6.66 6.66 219.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 219.4 nM 6.66 Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of IFNg... 22533790

Literature References

PubMed DOI Target Context # Activities
22533790 10.1021/jm3003922 RAW264.7 1
22533790 10.1021/jm3003922 NAD(P)H dehydrogenase [quinone] 1 1

Data from ChEMBL 36 via Core Engine