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Compound Detail

CHEMBL74353

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COC1=C(OC)C(=O)C(C(CCCCCC(=O)O)c2ccc(F)cc2)=C(C)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL74353
Phase Preclinical
Structure Type MOL
InChI Key RIHHLPXGJQAMKS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

404.4
MW (Da)
3.92
ALogP
5
HBA
1
HBD
89.9
PSA (Ų)
0.47
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25FO6
MW 404.43
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 0.69

Activity Summary

IC50 1 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oryctolagus cuniculus
CHEMBL374
 IC50 5.5 5.5 3200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oryctolagus cuniculus IC50 = 3200.0 nM 5.5 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