Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL220113

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
NS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccc(OCCO)c(F)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL220113
Phase Preclinical
Structure Type MOL
InChI Key BFYAJFVJEOCYNB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

411.8
MW (Da)
2.35
ALogP
6
HBA
2
HBD
107.4
PSA (Ų)
0.65
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 C17H15ClFN3O4S
MW 411.84
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.41

Activity Summary

IC50 1 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 4.7 4.7 20000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 28.1 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 20000.0 nM 4.7 Activity of COX2 in human heparinized blood assessed as inhibition of LPS-induce... 17335184

Literature References

PubMed DOI Target Context # Activities
17335184 10.1021/jm0607247 ADMET 1
17335184 10.1021/jm0607247 Prostaglandin G/H synthase 2 1
17335184 10.1021/jm0607247 Prostaglandin G/H synthase 1 1

Data from ChEMBL 36 via Core Engine