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Compound Detail

CHEMBL1762755

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C#C[C@]12CCC(=O)C=C1[C@@]1(C)C=C(C#N)C(=O)C(C)(C)[C@@H]1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1762755
Phase Preclinical
Structure Type MOL
InChI Key RASDWYJNDPRICG-RYGJVYDSSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

307.4
MW (Da)
3.37
ALogP
3
HBA
0
HBD
57.9
PSA (Ų)
0.64
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 C20H21NO2
MW 307.39
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 1.32

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