Compound Detail

CHEMBL4877662

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CC(C)C(CC1(C)NC(=O)NC1=O)C(=O)N1CCN(c2cc(Cl)cc(Cl)c2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4877662
Phase	Preclinical
Structure Type	MOL
InChI Key	MNKVQIVVYRSCJP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

441.4

MW (Da)

2.90

ALogP

HBA

HBD

81.8

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H26Cl2N4O3
MW	441.36
Aromatic Rings	1
Heavy Atoms	29
NP-Likeness	-0.84

Activity Summary

IC50 10 meas. best 7.27

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A disintegrin and metalloproteinase with thrombospondin motifs 4 CHEMBL2318	IC50	7.27	7.27	54.0	1
A disintegrin and metalloproteinase with thrombospondin motifs 5 CHEMBL2285	IC50	7.26	7.255	55.0	2
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706	IC50	5.89	5.89	1275.0	2
Collagenase 3 CHEMBL280	IC50	5.73	5.73	1850.0	1
A disintegrin and metalloproteinase with thrombospondin motifs 1 CHEMBL5133	IC50	5.49	5.49	3247.0	1
72 kDa type IV collagenase CHEMBL333	IC50	5.47	5.47	3382.0	2
Matrix metalloproteinase-14 CHEMBL3869	IC50	5.47	5.47	3420.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	270.0	mL.min-1.kg-1	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A disintegrin and metalloproteinase with thrombospondin motifs 4	IC50	=	54.0	nM	7.27	Inhibition of human recombinant ADAMTS-4 (AA1 to 520) assessed as cleavage of fl...	33719441
A disintegrin and metalloproteinase with thrombospondin motifs 5	IC50	=	55.0	nM	7.26	Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent sub...	33719441
A disintegrin and metalloproteinase with thrombospondin motifs 5	IC50	=	56.0	nM	7.25	In Vitro Assay: ADAMTS-5:Protocol 2: The basis for the assay is the cleavage of ...	-
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	1275.0	nM	5.89	Inhibition of human recombinant TACE (AA34 to 660) assessed as cleavage of fluor...	33719441
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	1280.0	nM	5.89	In Vitro Assay: TACE:The basis for the assay is the cleavage of the substrate 5F...	-
Collagenase 3	IC50	=	1850.0	nM	5.73	In Vitro Assay: MMP-13:The basis for the assay is the cleavage of the substrate ...	-
A disintegrin and metalloproteinase with thrombospondin motifs 1	IC50	=	3247.0	nM	5.49	Inhibition of human recombinant ADAMTS-1 (AA253 to 734) assessed as cleavage of ...	33719441
72 kDa type IV collagenase	IC50	=	3382.0	nM	5.47	Inhibition of human recombinant MMP2 (AA34 to 660) assessed as cleavage of fluor...	33719441
72 kDa type IV collagenase	IC50	=	3420.0	nM	5.47	In Vitro Assay: MMP2: Protocol 2: The basis for the assay is the cleavage of the...	-
Matrix metalloproteinase-14	IC50	=	3420.0	nM	5.47	In Vitro Assay: MMP-14:The basis for the assay is the cleavage of the substrate ...	-

Literature References

PubMed	DOI	Target Context	# Activities
33719441	10.1021/acs.jmedchem.0c02008	A disintegrin and metalloproteinase with thrombospondin motifs 5	1
33719441	10.1021/acs.jmedchem.0c02008	A disintegrin and metalloproteinase with thrombospondin motifs 1	1
33719441	10.1021/acs.jmedchem.0c02008	A disintegrin and metalloproteinase with thrombospondin motifs 4	1
33719441	10.1021/acs.jmedchem.0c02008	72 kDa type IV collagenase	1
33719441	10.1021/acs.jmedchem.0c02008	Disintegrin and metalloproteinase domain-containing protein 17	1
33719441	10.1021/acs.jmedchem.0c02008	ADMET	1

Data from ChEMBL 36 via Core Engine