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Compound Detail

CHEMBL307285

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C=CC[C@H]1CC[C@](CC)(CC(=O)O)c2[nH]c3c(CC)cccc3c21

Basic Information

ChEMBL ID CHEMBL307285
Phase Preclinical
Structure Type MOL
InChI Key UAEJNSQRUZHGCS-YCRPNKLZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

325.4
MW (Da)
5.31
ALogP
1
HBA
2
HBD
53.1
PSA (Ų)
0.71
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27NO2
MW 325.45
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.89

Activity Summary

IC50 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
IC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4000.0 nM 5.4 Inhibitory activity against prostaglandin biosynthesis in stimulated chondrocyte... 3263504

Literature References

PubMed DOI Target Context # Activities
3263504 10.1021/jm00119a024 Mus musculus 1
3263504 10.1021/jm00119a024 Rattus norvegicus 1
3263504 10.1021/jm00119a024 Unchecked 1

Data from ChEMBL 36 via Core Engine