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

CHEMBL1096037

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
CCSC[C@@H]1C[C@@](O)(c2ccccc2)C[C@H](c2ccc(F)cc2)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1096037
Phase Preclinical
Structure Type MOL
InChI Key CBOPNSRBBJCEGV-ZCNNSNEGSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

346.5
MW (Da)
4.69
ALogP
3
HBA
1
HBD
29.5
PSA (Ų)
0.85
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23FO2S
MW 346.47
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.08

Activity Summary

IC50 2 meas. best 8.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL4102
 IC50 8.69 8.69 2.0 1
Prostaglandin G/H synthase 1
CHEMBL2949
 IC50 5.76 5.76 1738.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 2.05 nM 8.69 Inhibition of ovine COX2 assessed as inhibition of PGF2a formation after 20 mins... 20387815
Prostaglandin G/H synthase 1 IC50 = 1738.0 nM 5.76 Inhibition of ovine COX1 assessed as inhibition of PGF2a formation after 20 mins... 20387815

Literature References

PubMed DOI Target Context # Activities
20387815 10.1021/jm1001327 Prostaglandin G/H synthase 2 6
20387815 10.1021/jm1001327 NON-PROTEIN TARGET 6
20387815 10.1021/jm1001327 Prostaglandin G/H synthase 1 4
20387815 10.1021/jm1001327 SF-295 3
20387815 10.1021/jm1001327 HCT-15 3
20387815 10.1021/jm1001327 NCI-H23 3
20387815 10.1021/jm1001327 786-0 3
20387815 10.1021/jm1001327 MDA-MB-435 3
20387815 10.1021/jm1001327 MDA-MB-231 3
20387815 10.1021/jm1001327 SW-620 3
20387815 10.1021/jm1001327 SF-539 3
20387815 10.1021/jm1001327 NCI-H522 3
20387815 10.1021/jm1001327 M14 3
20387815 10.1021/jm1001327 SNB-75 3
20387815 10.1021/jm1001327 KM12 3
20387815 10.1021/jm1001327 CCRF-CEM 3
20387815 10.1021/jm1001327 OVCAR-3 3
20387815 10.1021/jm1001327 K562 3
20387815 10.1021/jm1001327 PC-3 3
20387815 10.1021/jm1001327 SK-MEL-2 3

Data from ChEMBL 36 via Core Engine