Compound Detail

CHEMBL281371

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CNC(=O)[C@@H](NC(=O)[C@@H](CC(=O)NO)CC(C)C)C1CCCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL281371
Phase	Preclinical
Structure Type	MOL
InChI Key	YOZKFIDLBXLPFF-HIFRSBDPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

341.4

MW (Da)

1.36

ALogP

HBA

HBD

107.5

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Stromelysin-1 CHEMBL283	IC50	8.64	8.64	2.3	1
Matrix metalloproteinase-14 CHEMBL3869	IC50	8.64	8.64	2.3	1
Matrix metalloproteinase-9 CHEMBL321	IC50	8.3	8.3	5.0	1
Interstitial collagenase CHEMBL332	IC50	8.27	8.27	5.4	1
72 kDa type IV collagenase CHEMBL333	IC50	8.08	8.08	8.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Matrix metalloproteinase-14	IC50	=	2.3	nM	8.64	Activity against deletion mutant of MT1-MMP lacking the transmembrane domain (de...	9548812
Stromelysin-1	IC50	=	2.3	nM	8.64	Activity against Matrix metalloprotease-3 (MMP-3).	9548812
Matrix metalloproteinase-9	IC50	=	5.0	nM	8.3	Activity against Matrix metalloprotease-9 (MMP-9).	9548812
Interstitial collagenase	IC50	=	5.4	nM	8.27	Activity against Matrix metalloprotease-1 (MMP-1).	9548812
72 kDa type IV collagenase	IC50	=	8.4	nM	8.08	Activity against Matrix metalloprotease-2 (MMP-2).	9548812

PubMed	DOI	Target Context	# Activities
9548812	10.1021/jm970404a	Matrix metalloproteinase-14	1
9548812	10.1021/jm970404a	Interstitial collagenase	1
9548812	10.1021/jm970404a	72 kDa type IV collagenase	1
9548812	10.1021/jm970404a	Stromelysin-1	1
9548812	10.1021/jm970404a	Matrix metalloproteinase-9	1

Data from ChEMBL 36 via Core Engine