Compound Detail

CHEMBL4855986

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NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(-c4cccc(Oc5[nH]nnc5C(=O)O)c4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4855986
Phase	Preclinical
Structure Type	MOL
InChI Key	GOCUPZPWKLGEHU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

733.7

MW (Da)

5.44

ALogP

HBA

HBD

216.3

PSA (Å²)

0.12

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 10.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
L-lactate dehydrogenase A chain CHEMBL4835	IC50	10.0	10.0	0.1	1
L-lactate dehydrogenase A chain CHEMBL4879426	IC50	9.7	8.27	0.2	2
2-Hydroxyacid oxidase 1 CHEMBL4229	IC50	9.05	9.05	0.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
L-lactate dehydrogenase A chain	IC50	=	0.1	nM	10.0	Inhibition of recombinant human LDHA expressed in BL21 gold (DE3) using sodium p...	34267881
L-lactate dehydrogenase A chain	IC50	=	0.2	nM	9.7	Inhibition of recombinant mouse LDHA expressed in BL21 gold (DE3) using sodium p...	34267881
2-Hydroxyacid oxidase 1	IC50	=	0.9	nM	9.05	Inhibition of recombinant human GOX expressed in Escherichia coli C41 (DE3) usin...	34267881
L-lactate dehydrogenase A chain	IC50	=	143.0	nM	6.84	Inhibition of LDHA in wild type CD1 mouse primary hepatocyte assessed as inhibit...	34267881

PubMed	DOI	Target Context	# Activities
34267881	10.1021/acsmedchemlett.1c00196	L-lactate dehydrogenase A chain	3
34267881	10.1021/acsmedchemlett.1c00196	2-Hydroxyacid oxidase 1	1
34267881	10.1021/acsmedchemlett.1c00196	Unchecked	1
34267881	10.1021/acsmedchemlett.1c00196	ADMET	1

Data from ChEMBL 36 via Core Engine