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Compound Detail

CHEMBL277124

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CONC1=NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL277124
Phase Preclinical
Structure Type MOL
InChI Key FNRZPURYRYSEMR-UVTDQMKNSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

346.4
MW (Da)
3.39
ALogP
5
HBA
2
HBD
80.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H26N2O4
MW 346.43
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 0.01

Activity Summary

IC50 2 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL4321
 IC50 6.1 6.1 790.0 1
Prostaglandin G/H synthase 1
CHEMBL2949
 IC50 5.14 5.14 7300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 790.0 nM 6.1 IC50 value was determined against Prostaglandin G/H synthase 2 of J7744A.1 cell ... 10197959
Prostaglandin G/H synthase 1 IC50 = 7300.0 nM 5.14 IC50 against ovine Prostaglandin G/H synthase 1 10197959

Literature References

PubMed DOI Target Context # Activities
10197959 10.1021/jm9805081 Prostaglandin G/H synthase 2 2
10197959 10.1021/jm9805081 Prostaglandin G/H synthase 1 2

Data from ChEMBL 36 via Core Engine