Compound Detail

CHEMBL4854306

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Cc1ccc(Cl)cc1N1CCN(C(=O)CCC2(C3CC3)NC(=O)NC2=O)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4854306
Phase	Preclinical
Structure Type	MOL
InChI Key	IYBHJPNFVKYDOX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

404.9

MW (Da)

2.07

ALogP

HBA

HBD

81.8

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 7.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.54	7.54	29.0	1
A disintegrin and metalloproteinase with thrombospondin motifs 5 CHEMBL2285	IC50	7.47	7.47	34.0	2
A disintegrin and metalloproteinase with thrombospondin motifs 4 CHEMBL2318	IC50	6.37	6.37	428.0	1
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706	IC50	6.19	6.18	651.0	2
Macrophage metalloelastase CHEMBL4393	IC50	5.17	5.17	6776.0	1
Interstitial collagenase CHEMBL332	IC50	4.52	4.52	30000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	29.0	nM	7.54	In Vitro Assay: ADAMTS-4:The basis for the assay is the cleavage of the substrat...	-
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	=	34.0	nM	7.47	In Vitro Assay: ADAMTS-5:Protocol 1: The basis for the assay is the cleavage of ...	-
A disintegrin and metalloproteinase with thrombospondin motifs 4	IC50	=	428.0	nM	6.37	Inhibition of human recombinant ADAMTS-4 (AA1 to 520) assessed as cleavage of fl...	33719441
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	651.0	nM	6.19	Inhibition of human recombinant TACE (AA34 to 660) assessed as cleavage of fluor...	33719441
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	670.0	nM	6.17	In Vitro Assay: TACE:The basis for the assay is the cleavage of the substrate 5F...	-
Macrophage metalloelastase	IC50	=	6776.0	nM	5.17	Inhibition of MMP-12 (unknown origin)	33719441
Interstitial collagenase	IC50	=	30000.0	nM	4.52	In Vitro Assay: Inhibition of the proteases human MMP1 was determined at REACTIO...	-

PubMed	DOI	Target Context	# Activities
33719441	10.1021/acs.jmedchem.0c02008	Cathepsin D	1
33719441	10.1021/acs.jmedchem.0c02008	Macrophage metalloelastase	1
33719441	10.1021/acs.jmedchem.0c02008	Collagenase 3	1
33719441	10.1021/acs.jmedchem.0c02008	Matrix metalloproteinase-9	1
33719441	10.1021/acs.jmedchem.0c02008	Neutrophil collagenase	1
33719441	10.1021/acs.jmedchem.0c02008	Matrilysin	1
33719441	10.1021/acs.jmedchem.0c02008	Stromelysin-1	1
33719441	10.1021/acs.jmedchem.0c02008	Interstitial collagenase	1
33719441	10.1021/acs.jmedchem.0c02008	Dipeptidyl peptidase 4	1
33719441	10.1021/acs.jmedchem.0c02008	A disintegrin and metalloproteinase with thrombospondin motifs 5	1
33719441	10.1021/acs.jmedchem.0c02008	Caspase-3	1
33719441	10.1021/acs.jmedchem.0c02008	Disintegrin and metalloproteinase domain-containing protein 10	1
33719441	10.1021/acs.jmedchem.0c02008	Disintegrin and metalloproteinase domain-containing protein 9	1
33719441	10.1021/acs.jmedchem.0c02008	Disintegrin and metalloproteinase domain-containing protein 17	1
33719441	10.1021/acs.jmedchem.0c02008	Matrix metalloproteinase-14	1
33719441	10.1021/acs.jmedchem.0c02008	72 kDa type IV collagenase	1
33719441	10.1021/acs.jmedchem.0c02008	A disintegrin and metalloproteinase with thrombospondin motifs 4	1
33719441	10.1021/acs.jmedchem.0c02008	A disintegrin and metalloproteinase with thrombospondin motifs 1	1

Data from ChEMBL 36 via Core Engine