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Compound Detail

CHEMBL4859571

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

Basic Information

ChEMBL ID CHEMBL4859571
Phase Preclinical
Structure Type MOL
InChI Key XJUNHUOEBRIQIM-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
3
PK Parameters
6
Publications
0
Known Names

Molecular Properties

477.5
MW (Da)
3.52
ALogP
7
HBA
2
HBD
106.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26F3NO6S
MW 477.50
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.64

Activity Summary

IC50 6 meas. best 8.72
Ki 1 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL4321
 IC50 8.72 7.76 1.9 2
Prostaglandin G/H synthase 2
CHEMBL230
 Ki 7.92 7.92 12.0 1
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 7.11 6.67 78.0 3
Prostaglandin G/H synthase 1
CHEMBL221
 IC50 4.66 4.66 21800.0 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.011 - Homo sapiens
Fu 0.204 - Homo sapiens
T1/2 27.0 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 = 1.9 nM 8.72 In vivo inhibition of COX2 in po dosed C57BL/6J mouse model of spontaneous GI-tr... 34279934
Prostaglandin G/H synthase 2 Ki = 12.0 nM 7.92 Inhibition of human recombinant COX-2 using arachidonic acid as substrate preinc... 34279934
Prostaglandin G/H synthase 2 IC50 = 78.0 nM 7.11 Inhibition of COX2 (unknown origin) expressed in HEK293 TRex cells assessed as r... 34279934
Prostaglandin G/H synthase 2 IC50 = 160.0 nM 6.8 In vivo inhibition of COX2 in po dosed C57BL/6J mouse model of spontaneous GI-tr... 34279934
Prostaglandin G/H synthase 2 IC50 = 345.0 nM 6.46 Inhibition of COX2 in human whole blood assessed as reduction in LPS stimulated ... 34279934
Prostaglandin G/H synthase 2 IC50 = 360.0 nM 6.44 Inhibition of human recombinant COX-2 assessed as reduction in peroxidase activi... 34279934
Prostaglandin G/H synthase 1 IC50 = 21800.0 nM 4.66 Inhibition of COX1 (unknown origin) expressed in HEK293 TRex cells assessed as r... 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 4
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