Compound Detail

CHEMBL4846457

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CC1(CC(CO)C(=O)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)NC(=O)NC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4846457
Phase	Preclinical
Structure Type	MOL
InChI Key	LHKXLEZLEFHFJV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

429.3

MW (Da)

1.24

ALogP

HBA

HBD

102.0

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H22Cl2N4O4
MW	429.30
Aromatic Rings	1
Heavy Atoms	28
NP-Likeness	-0.82

Activity Summary

IC50 11 meas. best 7.75

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A disintegrin and metalloproteinase with thrombospondin motifs 5 CHEMBL2285	IC50	7.75	7.75	18.0	3
A disintegrin and metalloproteinase with thrombospondin motifs 4 CHEMBL2318	IC50	7.52	7.52	30.0	1
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706	IC50	6.62	6.6133	242.0	3
72 kDa type IV collagenase CHEMBL333	IC50	5.55	5.55	2796.0	2
Matrix metalloproteinase-14 CHEMBL3869	IC50	5.55	5.485	2820.0	2

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	32.5	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 5	IC50	=	18.0	nM	7.75	Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent sub...	33719441
A disintegrin and metalloproteinase with thrombospondin motifs 5	IC50	=	18.0	nM	7.75	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	=	18.0	nM	7.75	In Vitro Assay: ADAMTS-5:Protocol 2: The basis for the assay is the cleavage of ...	-
A disintegrin and metalloproteinase with thrombospondin motifs 4	IC50	=	30.0	nM	7.52	Inhibition of human recombinant ADAMTS-4 (AA1 to 520) assessed as cleavage of fl...	33719441
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	242.0	nM	6.62	Inhibition of human recombinant TACE (AA34 to 660) assessed as cleavage of fluor...	33719441
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	245.0	nM	6.61	In Vitro Assay: TACE:The basis for the assay is the cleavage of the substrate 5F...	-
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	245.0	nM	6.61	In Vitro Assay: TACE:The basis for the assay is the cleavage of the substrate 5F...	-
72 kDa type IV collagenase	IC50	=	2796.0	nM	5.55	Inhibition of human recombinant MMP2 (AA34 to 660) assessed as cleavage of fluor...	33719441
72 kDa type IV collagenase	IC50	=	2820.0	nM	5.55	In Vitro Assay: MMP2: Protocol 2: The basis for the assay is the cleavage of the...	-
Matrix metalloproteinase-14	IC50	=	2820.0	nM	5.55	In Vitro Assay: MMP-14:The basis for the assay is the cleavage of the substrate ...	-
Matrix metalloproteinase-14	IC50	=	3840.0	nM	5.42	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