Compound Detail

CHEMBL4093974

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CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3ccc(COC(=O)CN(C)C)cc3)c2c1N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4093974
Phase	Preclinical
Structure Type	MOL
InChI Key	ILJZLKLCIPROFV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

528.7

MW (Da)

5.18

ALogP

HBA

HBD

104.4

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
15-hydroxyprostaglandin dehydrogenase [NAD(+)] CHEMBL1293255	IC50	8.46	8.46	3.5	3

Parameter	Value	Units	Species
T1/2	0.03333	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
15-hydroxyprostaglandin dehydrogenase [NAD(+)]	IC50	=	3.5	nM	8.46	Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Esc...	28398755
15-hydroxyprostaglandin dehydrogenase [NAD(+)]	IC50	=	3.48	nM	8.46	In Vitro Assay: Each compound for inhibiting enzymatic activity of recombinant 1...	-
15-hydroxyprostaglandin dehydrogenase [NAD(+)]	IC50	=	3.48	nM	8.46	In Vitro Assay: Assays were done by measuring the transfer of tritium from 15(S)...	-

PubMed	DOI	Target Context	# Activities
28398755	10.1021/acs.jmedchem.7b00271	15-hydroxyprostaglandin dehydrogenase [NAD(+)]	3
28398755	10.1021/acs.jmedchem.7b00271	No relevant target	1
28398755	10.1021/acs.jmedchem.7b00271	Liver	1

Data from ChEMBL 36 via Core Engine