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Compound Detail

CHEMBL1095083

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N#CSC[C@@H]1C[C@@](O)(c2ccccc2)C[C@H](c2ccc(Cl)cc2)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1095083
Phase Preclinical
Structure Type MOL
InChI Key FZAPPHMXVLWNFB-OTWHNJEPSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

359.9
MW (Da)
4.66
ALogP
4
HBA
1
HBD
53.2
PSA (Ų)
0.81
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18ClNO2S
MW 359.88
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.13

Activity Summary

IC50 2 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL4102
 IC50 9.05 9.05 0.9 1
Prostaglandin G/H synthase 1
CHEMBL2949
 IC50 6.18 6.18 664.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 0.9 nM 9.05 Inhibition of ovine COX2 assessed as inhibition of PGF2a formation after 20 mins... 20387815
Prostaglandin G/H synthase 1 IC50 = 664.0 nM 6.18 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 SW-620 3
20387815 10.1021/jm1001327 NCI-H322M 3
20387815 10.1021/jm1001327 COLO 205 3
20387815 10.1021/jm1001327 MDA-MB-435 3
20387815 10.1021/jm1001327 HT-29 3
20387815 10.1021/jm1001327 OVCAR-8 3
20387815 10.1021/jm1001327 IGROV-1 3
20387815 10.1021/jm1001327 HCT-15 3
20387815 10.1021/jm1001327 HL-60(TB) 3
20387815 10.1021/jm1001327 SN12C 3
20387815 10.1021/jm1001327 786-0 3
20387815 10.1021/jm1001327 SF-268 3
20387815 10.1021/jm1001327 RXF 393 3
20387815 10.1021/jm1001327 OVCAR-3 3
20387815 10.1021/jm1001327 SK-MEL-28 3
20387815 10.1021/jm1001327 SK-MEL-2 3
20387815 10.1021/jm1001327 M14 3

Data from ChEMBL 36 via Core Engine