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Compound Detail

CHEMBL4114683

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CC1CCC(COc2ccc(/C=C3\SC(O)=NC3=O)cc2C(F)(F)F)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4114683
Phase Preclinical
Structure Type MOL
InChI Key PNCLBJFWMBQHFY-SXGWCWSVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

399.4
MW (Da)
5.44
ALogP
3
HBA
1
HBD
58.9
PSA (Ų)
0.69
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20F3NO3S
MW 399.43
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.94

Activity Summary

IC50 1 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
15-hydroxyprostaglandin dehydrogenase [NAD(+)]
CHEMBL1293255
 IC50 7.5 7.5 31.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
15-hydroxyprostaglandin dehydrogenase [NAD(+)] IC50 = 31.4 nM 7.5 Inhibition Assay: Experimental was performed by measuring the formation of NADH ... -

Data from ChEMBL 36 via Core Engine