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

CHEMBL4868446

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
CC(C)(O)COc1nc(OCCC(F)(F)F)c(CO)cc1-c1ccc(S(C)(=O)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4868446
Phase Preclinical
Structure Type MOL
InChI Key ZFNUYYFTMQCDOW-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
3
PK Parameters
6
Publications
0
Known Names

Molecular Properties

463.5
MW (Da)
3.13
ALogP
7
HBA
2
HBD
106.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24F3NO6S
MW 463.47
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.53

Activity Summary

IC50 8 meas. best 8.89
Ki 1 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL4321
 IC50 8.89 7.51 1.3 2
Prostaglandin G/H synthase 2
CHEMBL230
 Ki 7.5 7.5 32.0 1
Prostaglandin G/H synthase 1
CHEMBL221
 IC50 6.89 6.89 130.0 1
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 6.89 6.4167 130.0 3
Mus musculus
CHEMBL375
 IC50 5.38 5.38 4200.0 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.01 - Homo sapiens
Fu 0.224 - Homo sapiens
T1/2 22.0 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 = 1.3 nM 8.89 In vivo inhibition of COX2 in po dosed C57BL/6J mouse model of spontaneous GI-tr... 34279934
Prostaglandin G/H synthase 2 Ki = 32.0 nM 7.5 Inhibition of human recombinant COX-2 using arachidonic acid as substrate preinc... 34279934
Prostaglandin G/H synthase 2 IC50 = 130.0 nM 6.89 Inhibition of COX2 (unknown origin) expressed in HEK293 TRex cells assessed as r... 34279934
Prostaglandin G/H synthase 1 IC50 = 130.0 nM 6.89 Inhibition of COX1 (unknown origin) expressed in HEK293 TRex cells assessed as r... 34279934
Prostaglandin G/H synthase 2 IC50 = 500.0 nM 6.3 Inhibition of human recombinant COX-2 assessed as reduction in peroxidase activi... 34279934
Prostaglandin G/H synthase 2 IC50 = 741.8 nM 6.13 In vivo inhibition of COX2 in po dosed C57BL/6J mouse model of spontaneous GI-tr... 34279934
Prostaglandin G/H synthase 2 IC50 = 877.0 nM 6.06 Inhibition of COX2 in human whole blood assessed as reduction in LPS stimulated ... 34279934
Mus musculus IC50 = 4200.0 nM 5.38 Chemo-protective activity in C57BL/6J mouse model of spontaneous GI-tract tumor ... 34279934

Literature References

PubMed DOI Target Context # Activities
34279934 10.1021/acs.jmedchem.1c00890 ADMET 8
34279934 10.1021/acs.jmedchem.1c00890 Prostaglandin G/H synthase 2 7
34279934 10.1021/acs.jmedchem.1c00890 Mus musculus 7
34279934 10.1021/acs.jmedchem.1c00890 Prostaglandin G/H synthase 1 3
34279934 10.1021/acs.jmedchem.1c00890 No relevant target 1
34279934 10.1021/acs.jmedchem.1c00890 Unchecked 1

Data from ChEMBL 36 via Core Engine