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Compound Detail

CHEMBL194897

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Cc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL194897
Phase Preclinical
Structure Type MOL
InChI Key MVEXLQMDJOVCFZ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

298.4
MW (Da)
2.63
ALogP
3
HBA
0
HBD
51.2
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 C17H14O3S
MW 298.36
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.80

Activity Summary

IC50 2 meas. best 4.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL4102
 IC50 4.48 4.48 33000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 33000.0 nM 4.48 In vitro inhibitory activity against ovine cyclooxygenase 2 16143531
Prostaglandin G/H synthase 2 IC50 = 33000.0 nM 4.48 Inhibitory activity against ovine COX2 16509583

Literature References

PubMed DOI Target Context # Activities
16143531 10.1016/j.bmcl.2005.07.036 Seed linoleate 13S-lipoxygenase-1 2
16143531 10.1016/j.bmcl.2005.07.036 Prostaglandin G/H synthase 1 1
16143531 10.1016/j.bmcl.2005.07.036 Prostaglandin G/H synthase 2 1
16143531 10.1016/j.bmcl.2005.07.036 Prostaglandin G/H synthase (cyclooxygenase) 1
16509583 10.1021/jm0510474 Prostaglandin G/H synthase 1 1
16509583 10.1021/jm0510474 5-lipoxygenase 1
16509583 10.1021/jm0510474 Seed linoleate 13S-lipoxygenase-1 1
16509583 10.1021/jm0510474 Prostaglandin G/H synthase 2 1
16509583 10.1021/jm0510474 Prostaglandin G/H synthase (cyclooxygenase) 1

Data from ChEMBL 36 via Core Engine