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Compound Detail

CHEMBL3923779

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COc1ncc(-c2cccc(S(=O)(=O)Nc3ccccc3S(N)(=O)=O)c2)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3923779
Phase Preclinical
Structure Type MOL
InChI Key IUVJDPUEHUKSQZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

437.5
MW (Da)
2.34
ALogP
6
HBA
2
HBD
128.4
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16FN3O5S2
MW 437.47
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.79

Activity Summary

IC50 1 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E synthase 2
CHEMBL4411
 IC50 6.72 6.72 190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E synthase 2 IC50 = 190.0 nM 6.72 Biochemical Assay: A solution of test compound was added to a diluted microsome ... -

Data from ChEMBL 36 via Core Engine