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Compound Detail

CHEMBL3685338

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O=C1N=C(O)S/C1=C\c1ccc(OCCC2CCCCC2)c(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3685338
Phase Preclinical
Structure Type MOL
InChI Key KLZLQHPHETVFRY-WJDWOHSUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

399.4
MW (Da)
5.58
ALogP
3
HBA
1
HBD
58.9
PSA (Ų)
0.66
QED
1
Ro5 Violations
5
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 -0.87

Activity Summary

IC50 1 meas. best 7.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
15-hydroxyprostaglandin dehydrogenase [NAD(+)]
CHEMBL1293255
 IC50 7.14 7.14 71.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
15-hydroxyprostaglandin dehydrogenase [NAD(+)] IC50 = 71.9 nM 7.14 Inhibition Assay: Experimental was performed by measuring the formation of NADH ... -

Data from ChEMBL 36 via Core Engine