Compound Detail

CHEMBL4854866

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C[C@H]1CN(C(=O)CCC2(C3CC3)NC(=O)NC2=O)CCN1c1cc(Cl)cc(Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4854866
Phase	Preclinical
Structure Type	MOL
InChI Key	BTEUURMBUUDUGB-SVZXGPMESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

439.3

MW (Da)

2.80

ALogP

HBA

HBD

81.8

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A disintegrin and metalloproteinase with thrombospondin motifs 5 CHEMBL2285	IC50	7.6	7.4933	25.0	3
Unchecked CHEMBL612545	IC50	7.27	7.27	54.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A disintegrin and metalloproteinase with thrombospondin motifs 5	IC50	=	25.0	nM	7.6	In Vitro Assay: ADAMTS-5:Protocol 2: The basis for the assay is the cleavage of ...	-
A disintegrin and metalloproteinase with thrombospondin motifs 5	IC50	=	34.0	nM	7.47	Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent sub...	33719441
A disintegrin and metalloproteinase with thrombospondin motifs 5	IC50	=	39.0	nM	7.41	In Vitro Assay: ADAMTS-5:Protocol 1: The basis for the assay is the cleavage of ...	-
Unchecked	IC50	=	54.0	nM	7.27	In Vitro Assay: ADAMTS-4:The basis for the assay is the cleavage of the substrat...	-

PubMed	DOI	Target Context	# Activities
33719441	10.1021/acs.jmedchem.0c02008	A disintegrin and metalloproteinase with thrombospondin motifs 5	1

Data from ChEMBL 36 via Core Engine