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Compound Detail

CHEMBL259218

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Cc1ccc(Nc2c(Cl)cccc2Cl)c(CC(=O)O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL259218
Phase Preclinical
Structure Type MOL
InChI Key ZDDWMWKQAQNCBL-UHFFFAOYSA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

310.2
MW (Da)
4.67
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H13Cl2NO2
MW 310.18
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.91

Activity Summary

IC50 7 meas. best 7.52
Ki 4 meas. best 6.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL4321
 IC50 7.52 7.155 30.0 4
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 7.33 7.33 47.0 2
Unchecked
CHEMBL612545
 IC50 7.17 7.17 67.0 1
Prostaglandin G/H synthase 2
CHEMBL4321
 Ki 6.09 6.09 820.0 1
Unchecked
CHEMBL612545
 Ki 5.96 5.96 1100.0 1
Prostaglandin G/H synthase 2
CHEMBL230
 Ki 5.92 5.92 1200.0 1
Prostaglandin G/H synthase 1
CHEMBL2949
 Ki 5.64 5.64 2300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 30.0 nM 7.52 Inhibition of purified mouse COX-2 assessed as inhibition of PGE2-G/PGD2-G forma... 24060487
Prostaglandin G/H synthase 2 IC50 = 47.0 nM 7.33 Inhibition of human COX2 for 17 mins pre-incubated before addition of [1-14C]ara... 17434872
Prostaglandin G/H synthase 2 IC50 = 47.0 nM 7.33 Inhibition of human COX2 for 20 mins pre-incubated before addition of [1-14C]ara... 17434872
Prostaglandin G/H synthase 2 IC50 = 63.0 nM 7.2 Inhibition of mouse COX2 for 17 mins pre-incubated before addition of [1-14C]ara... 17434872
Prostaglandin G/H synthase 2 IC50 = 63.0 nM 7.2 Inhibition of mouse COX2 for 20 mins pre-incubated before addition of [1-14C]ara... 17434872
Unchecked IC50 = 67.0 nM 7.17 Inhibition of mouse COX2 V349I mutant 20 mins preincubated before addition of [1... 17434872
Prostaglandin G/H synthase 2 IC50 = 200.0 nM 6.7 Inhibition of purified mouse COX-2 assessed as inhibition of PGE2/PGD2 formation... 24060487
Prostaglandin G/H synthase 2 Ki = 820.0 nM 6.09 Inhibition of mouse COX2 pre-incubated before addition of [1-14C]arachidonic aci... 17434872
Unchecked Ki = 1100.0 nM 5.96 Inhibition of mouse COX2 V349I mutant pre-incubated before addition of [1-14C]ar... 17434872
Prostaglandin G/H synthase 2 Ki = 1200.0 nM 5.92 Inhibition of human COX2 preincubated before addition of [1-14C]arachidonic acid 17434872
Prostaglandin G/H synthase 1 Ki = 2300.0 nM 5.64 Inhibition of ovine COX1 pre-incubated before addition of [1-14C]arachidonic aci... 17434872

Literature References

PubMed DOI Target Context # Activities
17434872 10.1074/jbc.m609883200 Prostaglandin G/H synthase 2 12
17434872 10.1074/jbc.m609883200 Unchecked 7
17434872 10.1074/jbc.m609883200 Prostaglandin G/H synthase 1 4
24060487 10.1016/j.bmcl.2013.08.097 Prostaglandin G/H synthase 2 3

Data from ChEMBL 36 via Core Engine