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Compound Detail

CHEMBL465620

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COc1c(O)cc([C@@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL465620
Phase Preclinical
Structure Type MOL
InChI Key ITDYPNOEEHONAH-HIFRSBDPSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

320.3
MW (Da)
1.55
ALogP
7
HBA
5
HBD
119.6
PSA (Ų)
0.57
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H16O7
MW 320.30
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 2.23

Activity Summary

IC50 1 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 1
CHEMBL221
 IC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 1 IC50 = 12000.0 nM 4.92 Inhibition of COX1 16038536

Literature References

PubMed DOI Target Context # Activities
16038536 10.1021/np049655u Prostaglandin G/H synthase 1 1
16038536 10.1021/np049655u Prostaglandin G/H synthase 2 1

Data from ChEMBL 36 via Core Engine