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Compound Detail

CHEMBL446319

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CC(C)(O)[C@H](O)Cc1cc(/C=C/c2cc(O)cc(O)c2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL446319
Phase Preclinical
Structure Type MOL
InChI Key BPJJUNOJJPFGCB-OAJJDEHYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

330.4
MW (Da)
2.65
ALogP
5
HBA
5
HBD
101.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H22O5
MW 330.38
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 1.45

Activity Summary

IC50 2 meas. best 6.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 1
CHEMBL221
 IC50 6.32 6.32 480.0 1
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 4.86 4.86 13900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 1 IC50 = 480.0 nM 6.32 Inhibition of COX1 11858749
Prostaglandin G/H synthase 2 IC50 = 13900.0 nM 4.86 Inhibition of COX2 11858749

Literature References

PubMed DOI Target Context # Activities
11858749 10.1021/np010451c Prostaglandin G/H synthase 1 1
11858749 10.1021/np010451c Prostaglandin G/H synthase 2 1
11858749 10.1021/np010451c Unchecked 1

Data from ChEMBL 36 via Core Engine