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Compound Detail

CHEMBL415458

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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 CHEMBL415458
Phase Preclinical
Structure Type MOL
InChI Key INKQDOKSUGHEOZ-KYNGSXCRSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
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 6 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mus musculus
CHEMBL375
 IC50 7.24 7.2133 58.0 3
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.21 7.2 61.0 2
RAW264.7
CHEMBL612557
 IC50 7.06 7.06 87.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mus musculus IC50 = 58.0 nM 7.24 Inhibitory activity against nitric oxide production induced by interferon-gamma ... 12383005
Mus musculus IC50 = 61.0 nM 7.21 Inhibitory activity against nitric oxide production induced by interferon-gamma ... 12383005
NON-PROTEIN TARGET IC50 = 61.0 nM 7.21 Antiinflammatory activity in CD-1 mouse Macrophage assessed as inhibition of IFN... 21361338
Mus musculus IC50 = 64.0 nM 7.19 Inhibitory activity against nitric oxide production induced by interferon-gamma ... 12383005
NON-PROTEIN TARGET IC50 = 64.0 nM 7.19 Antiinflammatory activity in CD-1 mouse Macrophage assessed as inhibition of IFN... 21361338
RAW264.7 IC50 = 87.0 nM 7.06 Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of IFN-... 21361338

Literature References

PubMed DOI Target Context # Activities
12383005 10.1021/jm025565f Mus musculus 3
21361338 10.1021/jm101445p NON-PROTEIN TARGET 2
21361338 10.1021/jm101445p NAD(P)H dehydrogenase [quinone] 1 2
21361338 10.1021/jm101445p ADMET 2
21361338 10.1021/jm101445p RAW264.7 1
27460172 10.1016/j.bmcl.2016.07.028 Nuclear factor erythroid 2-related factor 2 1

Data from ChEMBL 36 via Core Engine