Compound Detail

CHEMBL4859812

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C[C@H]1CN(C(=O)CC[C@@]2(C)NC(=O)NC2=O)CCN1c1ccc(Cl)c(Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4859812
Phase	Preclinical
Structure Type	MOL
InChI Key	UJRBIZNZOPPPEC-BBATYDOGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

413.3

MW (Da)

2.41

ALogP

HBA

HBD

81.8

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.51	7.51	31.0	1
A disintegrin and metalloproteinase with thrombospondin motifs 5 CHEMBL2285	IC50	7.4	7.385	40.0	2
A disintegrin and metalloproteinase with thrombospondin motifs 4 CHEMBL2318	IC50	6.2	6.2	635.0	1
72 kDa type IV collagenase CHEMBL333	IC50	5.69	5.69	2053.0	1
Matrix metalloproteinase-14 CHEMBL3869	IC50	5.69	5.69	2053.0	1

Parameter	Value	Units	Species
AUC	5814.0	ng.hr.mL-1	Rattus norvegicus
CL	23.5	mL.min-1.kg-1	Homo sapiens
CL	44.0	mL.min-1.kg-1	Rattus norvegicus
CL	32.5	mL.min-1.kg-1	Rattus norvegicus
CL	24.83	mL.min-1.kg-1	Homo sapiens
Cmax	2054.15	nM	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	31.0	nM	7.51	Inhibition of rat recombinant ADAMTS-5 assessed as cleavage of fluorescent subst...	33719441
A disintegrin and metalloproteinase with thrombospondin motifs 5	IC50	=	40.0	nM	7.4	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	=	43.0	nM	7.37	Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent sub...	33719441
A disintegrin and metalloproteinase with thrombospondin motifs 4	IC50	=	635.0	nM	6.2	Inhibition of human recombinant ADAMTS-4 (AA1 to 520) assessed as cleavage of fl...	33719441
72 kDa type IV collagenase	IC50	=	2053.0	nM	5.69	In Vitro Assay: MMP2: Protocol 2: The basis for the assay is the cleavage of the...	-
Matrix metalloproteinase-14	IC50	=	2053.0	nM	5.69	In Vitro Assay: MMP-14:The basis for the assay is the cleavage of the substrate ...	-

PubMed	DOI	Target Context	# Activities
33719441	10.1021/acs.jmedchem.0c02008	ADMET	9
33719441	10.1021/acs.jmedchem.0c02008	Cytochrome P450 3A4	4
33719441	10.1021/acs.jmedchem.0c02008	A disintegrin and metalloproteinase with thrombospondin motifs 5	3
33719441	10.1021/acs.jmedchem.0c02008	Unchecked	1
33719441	10.1021/acs.jmedchem.0c02008	A disintegrin and metalloproteinase with thrombospondin motifs 4	1
33719441	10.1021/acs.jmedchem.0c02008	Cytochrome P450 1A2	1
33719441	10.1021/acs.jmedchem.0c02008	Cytochrome P450 2C19	1
33719441	10.1021/acs.jmedchem.0c02008	Cytochrome P450 2C9	1
33719441	10.1021/acs.jmedchem.0c02008	Cytochrome P450 2D6	1
33719441	10.1021/acs.jmedchem.0c02008	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine