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Compound Detail

CHEMBL71567

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C=CC[C@H]1COC(CC)(CC(=O)O)c2[nH]c3ccccc3c21

Basic Information

ChEMBL ID CHEMBL71567
Phase Preclinical
Structure Type MOL
InChI Key ZUDLPGZGCYATGT-RSXQAXDFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

299.4
MW (Da)
3.94
ALogP
2
HBA
2
HBD
62.3
PSA (Ų)
0.82
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21NO3
MW 299.37
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.73

Activity Summary

IC50 1 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
IC50 6.92 6.92 120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 120.0 nM 6.92 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 No relevant target 1
3263504 10.1021/jm00119a024 Unchecked 1

Data from ChEMBL 36 via Core Engine