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Compound Detail

CHEMBL1762614

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

Basic Information

ChEMBL ID CHEMBL1762614
Phase Preclinical
Structure Type MOL
InChI Key INKQDOKSUGHEOZ-MDASCCDHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

295.4
MW (Da)
3.53
ALogP
3
HBA
0
HBD
57.9
PSA (Ų)
0.69
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 C19H21NO2
MW 295.38
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness 1.77

Activity Summary

IC50 1 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.24 7.24 58.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 58.0 nM 7.24 Antiinflammatory activity in CD-1 mouse Macrophage assessed as inhibition of IFN... 21361338

Literature References

PubMed DOI Target Context # Activities
21361338 10.1021/jm101445p NON-PROTEIN TARGET 1
21361338 10.1021/jm101445p NAD(P)H dehydrogenase [quinone] 1 1
21361338 10.1021/jm101445p ADMET 1

Data from ChEMBL 36 via Core Engine