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Compound Detail

CHEMBL376599

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

Basic Information

ChEMBL ID CHEMBL376599
Phase Preclinical
Structure Type MOL
InChI Key YXYZKUCRXUPWDS-HSQYWUDLSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
2.93
ALogP
5
HBA
0
HBD
105.5
PSA (Ų)
0.62
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 C22H17N3O2
MW 355.40
Aromatic Rings 0
Heavy Atoms 27
NP-Likeness 1.16

Activity Summary

IC50 2 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 8.4 8.4 4.0 1
RAW
CHEMBL614631
 IC50 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW IC50 = 4.0 nM 8.4 Inhibition of interferon gamma-stimulated NO production in RAW 264.7 cells after... 17367124
RAW264.7 IC50 = 4.0 nM 8.4 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 2
17367124 10.1021/jm070141c RAW 1

Data from ChEMBL 36 via Core Engine