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Compound Detail

CHEMBL70836

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COc1ccc(C(CCCCCC(=O)O)C2=C(C)C(=O)C(C)=C(C)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL70836
Phase Preclinical
Structure Type MOL
InChI Key PONNEIKKHXLZFT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

384.5
MW (Da)
4.62
ALogP
4
HBA
1
HBD
80.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28O5
MW 384.47
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 0.65

Activity Summary

IC50 1 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oryctolagus cuniculus
CHEMBL374
 IC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oryctolagus cuniculus IC50 = 3000.0 nM 5.52 In vitro concentration that reduced U-44069-induced contraction of the rabbit ao... 2769691

Literature References

PubMed DOI Target Context # Activities
2769691 10.1021/jm00129a030 Oryctolagus cuniculus 3

Data from ChEMBL 36 via Core Engine