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Compound Detail

CHEMBL5794676

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CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3cnc(C)n3C)c2c1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5794676
Phase Preclinical
Structure Type MOL
InChI Key LKPKDKDBZLBUIC-UHFFFAOYSA-N
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

431.6
MW (Da)
4.62
ALogP
8
HBA
1
HBD
92.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21N5OS3
MW 431.61
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.24

Activity Summary

IC50 6 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
15-hydroxyprostaglandin dehydrogenase [NAD(+)]
CHEMBL1293255
 IC50 8.89 8.4383 1.3 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
15-hydroxyprostaglandin dehydrogenase [NAD(+)] IC50 = 1.3 nM 8.89 In Vitro Assay: Each compound for inhibiting enzymatic activity of recombinant 1... -
15-hydroxyprostaglandin dehydrogenase [NAD(+)] IC50 = 1.3 nM 8.89 In Vitro Assay: Each compound for inhibiting enzymatic activity of recombinant 1... -
15-hydroxyprostaglandin dehydrogenase [NAD(+)] IC50 = 1.3 nM 8.89 In Vitro Assay: Assays were done by measuring the transfer of tritium from 15(S)... -
15-hydroxyprostaglandin dehydrogenase [NAD(+)] IC50 = 2.6 nM 8.59 In Vitro Assay: Each compound for inhibiting enzymatic activity of recombinant 1... -
15-hydroxyprostaglandin dehydrogenase [NAD(+)] IC50 = 2.6 nM 8.59 In Vitro Assay: Assays were done by measuring the transfer of tritium from 15(S)... -
15-hydroxyprostaglandin dehydrogenase [NAD(+)] IC50 = 165.0 nM 6.78 In Vitro Assay: Assays were done by measuring the transfer of tritium from 15(S)... -

Data from ChEMBL 36 via Core Engine