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Compound Detail

CHEMBL436494

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CCOc1cccc(OCc2cc(-c3ccccc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL436494
Phase Preclinical
Structure Type MOL
InChI Key DPIMRAGJKILGHH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

448.5
MW (Da)
4.92
ALogP
6
HBA
0
HBD
70.4
PSA (Ų)
0.38
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 C25H24N2O4S
MW 448.54
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.40

Activity Summary

IC50 1 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 6.05 6.05 900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 900.0 nM 6.05 Inhibition of COX2 expressed in CHO cells assessed as inhibition of arachidonic ... 15566290

Literature References

PubMed DOI Target Context # Activities
15566290 10.1021/jm0407761 Prostaglandin G/H synthase 1 1
15566290 10.1021/jm0407761 Prostaglandin G/H synthase 2 1
15566290 10.1021/jm0407761 Unchecked 1
15566290 10.1021/jm0407761 Polyunsaturated fatty acid 5-lipoxygenase 1

Data from ChEMBL 36 via Core Engine