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Compound Detail

CHEMBL145011

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

Basic Information

ChEMBL ID CHEMBL145011
Phase Preclinical
Structure Type MOL
InChI Key NLSAGBJKKLOEDB-LZBRWLDZSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

299.4
MW (Da)
3.55
ALogP
3
HBA
1
HBD
61.1
PSA (Ų)
0.70
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 C19H25NO2
MW 299.41
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness 2.11

Activity Summary

IC50 2 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mus musculus
CHEMBL375
 IC50 6.51 6.51 310.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.51 6.51 310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mus musculus IC50 = 310.0 nM 6.51 Inhibitory activity against nitric oxide production induced by interferon-gamma ... 12383005
NON-PROTEIN TARGET IC50 = 310.0 nM 6.51 Antiinflammatory activity in CD-1 mouse Macrophage assessed as inhibition of IFN... 21361338

Literature References

PubMed DOI Target Context # Activities
12383005 10.1021/jm025565f Mus musculus 1
21361338 10.1021/jm101445p NON-PROTEIN TARGET 1
21361338 10.1021/jm101445p ADMET 1

Data from ChEMBL 36 via Core Engine