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Compound Detail

CHEMBL219893

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CS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccc(OCCO)c(F)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL219893
Phase Preclinical
Structure Type MOL
InChI Key PHYFTWIBLMEKAF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

410.9
MW (Da)
3.11
ALogP
6
HBA
1
HBD
81.4
PSA (Ų)
0.67
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 C18H16ClFN2O4S
MW 410.85
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.38

Activity Summary

IC50 1 meas. best 4.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 4.25 4.25 56000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 27.1 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 = 56000.0 nM 4.25 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