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Compound Detail

CHEMBL466861

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CC(=O)OCO/N=[N+](\[O-])N1CCC[C@H]1COC(=O)c1ccccc1OC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL466861
Phase Preclinical
Structure Type MOL
InChI Key ANVXVUURHCLAID-DPHDRGAJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

395.4
MW (Da)
1.56
ALogP
9
HBA
0
HBD
129.8
PSA (Ų)
0.12
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21N3O8
MW 395.37
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -0.08

Activity Summary

IC50 1 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 2200.0 nM 5.66 Inhibition of human COX2 by enzyme immunoassay 19419861

Literature References

PubMed DOI Target Context # Activities
19419861 10.1016/j.bmcl.2009.04.059 Prostaglandin G/H synthase 1 1
19419861 10.1016/j.bmcl.2009.04.059 Prostaglandin G/H synthase 2 1
19419861 10.1016/j.bmcl.2009.04.059 Unchecked 1
19419861 10.1016/j.bmcl.2009.04.059 No relevant target 1
19419861 10.1016/j.bmcl.2009.04.059 Serum 1
19419861 10.1016/j.bmcl.2009.04.059 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine