Compound Detail

CHEMBL3358154

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Cc1cccnc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3358154
Phase	Preclinical
Structure Type	MOL
InChI Key	WIKRDIGSYVQGTH-IBGZPJMESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

398.8

MW (Da)

2.25

ALogP

HBA

HBD

113.3

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 7.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A disintegrin and metalloproteinase with thrombospondin motifs 4 CHEMBL2318	IC50	7.77	7.77	17.0	1
A disintegrin and metalloproteinase with thrombospondin motifs 5 CHEMBL2285	IC50	7.72	6.745	19.0	2
Collagenase 3 CHEMBL280	IC50	5.51	5.51	3100.0	1
72 kDa type IV collagenase CHEMBL333	IC50	5.21	5.21	6100.0	1
Matrix metalloproteinase-14 CHEMBL3869	IC50	4.75	4.75	18000.0	1
Stromelysin-1 CHEMBL283	IC50	4.7	4.7	20000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A disintegrin and metalloproteinase with thrombospondin motifs 4	IC50	=	17.0	nM	7.77	Inhibition of human ADAMTS-4 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG p...	25415648
A disintegrin and metalloproteinase with thrombospondin motifs 5	IC50	=	19.0	nM	7.72	Inhibition of human ADAMTS-5 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG p...	25415648
A disintegrin and metalloproteinase with thrombospondin motifs 5	IC50	=	1700.0	nM	5.77	Inhibition of human ADAMTS-5 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG p...	25415648
Collagenase 3	IC50	=	3100.0	nM	5.51	Inhibition of human MMP13 using Mca-PQG1 peptide substrate assessed as substrate...	25415648
72 kDa type IV collagenase	IC50	=	6100.0	nM	5.21	Inhibition of human MMP2 using Mca-PQG1 peptide substrate assessed as substrate ...	25415648
Matrix metalloproteinase-14	IC50	=	18000.0	nM	4.75	Inhibition of human MMP14 using Mca-PQG1 peptide substrate assessed as substrate...	25415648
Stromelysin-1	IC50	=	20000.0	nM	4.7	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

Data from ChEMBL 36 via Core Engine