Compound Detail

CHEMBL3358151

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C[C@]1(CNC(=O)COc2ccc(Cl)cc2)NC(=O)NC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3358151
Phase	Preclinical
Structure Type	MOL
InChI Key	LNIRXDCIYOBRPL-CYBMUJFWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

311.7

MW (Da)

0.43

ALogP

HBA

HBD

96.5

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 7.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Macrophage metalloelastase CHEMBL4393	IC50	7.16	7.16	70.0	1
A disintegrin and metalloproteinase with thrombospondin motifs 4 CHEMBL2318	IC50	7.13	7.13	74.0	1
A disintegrin and metalloproteinase with thrombospondin motifs 5 CHEMBL2285	IC50	6.46	6.335	350.0	2
Collagenase 3 CHEMBL280	IC50	5.16	5.16	7000.0	1
72 kDa type IV collagenase CHEMBL333	IC50	4.62	4.62	24000.0	1
Stromelysin-1 CHEMBL283	IC50	4.3	4.3	50000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Macrophage metalloelastase	IC50	=	70.0	nM	7.16	Inhibition of human MMP12 using Mca-PQGL-(3-[2, 4-dinitrophenyl]-L-2, 3-diaminop...	28613895
A disintegrin and metalloproteinase with thrombospondin motifs 4	IC50	=	74.0	nM	7.13	Inhibition of human ADAMTS-4 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG p...	25415648
A disintegrin and metalloproteinase with thrombospondin motifs 5	IC50	=	350.0	nM	6.46	Inhibition of human ADAMTS-5 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG p...	25415648
A disintegrin and metalloproteinase with thrombospondin motifs 5	IC50	=	620.0	nM	6.21	Inhibition of human ADAMTS-5 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG p...	25415648
Collagenase 3	IC50	=	7000.0	nM	5.16	Inhibition of human MMP13 using Mca-PQG1 peptide substrate assessed as substrate...	25415648
72 kDa type IV collagenase	IC50	=	24000.0	nM	4.62	Inhibition of human MMP2 using Mca-PQG1 peptide substrate assessed as substrate ...	25415648
Stromelysin-1	IC50	=	50000.0	nM	4.3	Inhibition of human MMP3 using Mca-PQG1 peptide substrate assessed as substrate ...	25415648

PubMed	DOI	Target Context	# Activities
25415648	10.1021/jm501522n	A disintegrin and metalloproteinase with thrombospondin motifs 5	2
25415648	10.1021/jm501522n	Plasma	2
25415648	10.1021/jm501522n	A disintegrin and metalloproteinase with thrombospondin motifs 4	1
25415648	10.1021/jm501522n	72 kDa type IV collagenase	1
25415648	10.1021/jm501522n	Stromelysin-1	1
25415648	10.1021/jm501522n	Collagenase 3	1
25415648	10.1021/jm501522n	Matrix metalloproteinase-14	1
25415648	10.1021/jm501522n	Disintegrin and metalloproteinase domain-containing protein 17	1
28613895	10.1021/acs.jmedchem.7b00650	Macrophage metalloelastase	1

Data from ChEMBL 36 via Core Engine