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Compound Detail

CHEMBL1762610

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CC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)CC[C@]3(C=O)CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1762610
Phase Preclinical
Structure Type MOL
InChI Key APPWSRVILXGMLO-ZOCIIQOWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

311.4
MW (Da)
2.94
ALogP
4
HBA
0
HBD
75.0
PSA (Ų)
0.70
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 C19H21NO3
MW 311.38
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 1.54

Activity Summary

IC50 1 meas. best 7.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 7.08 7.08 83.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 83.0 nM 7.08 Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of IFN-... 21361338

Literature References

PubMed DOI Target Context # Activities
21361338 10.1021/jm101445p RAW264.7 1

Data from ChEMBL 36 via Core Engine