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Quick search ChEMBL 36
Compound Detail

CHEMBL512400

ENCELIN
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C=C1C(=O)O[C@@H]2C[C@@]3(C)C=CC(=O)C(=C)[C@@H]3C[C@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL512400
Name ENCELIN
Phase Preclinical
Structure Type MOL
InChI Key LXMUZMFQJGRVFW-NDPMZMCLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

244.3
MW (Da)
2.20
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.48
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H16O3
MW 244.29
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness 3.44

Activity Summary

IC50 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 6.4 6.4 400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 400.0 nM 6.4 Inhibition of COX2 16038536

Literature References

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

Data from ChEMBL 36 via Core Engine