Compound Detail

CHEMBL325015

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CNC(=O)[C@@H](NC(=O)[C@H](CCCCOCc1ccccc1)CC(=O)NO)C(C)(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL325015
Phase	Preclinical
Structure Type	MOL
InChI Key	NCIVMBVZAUECOS-IEBWSBKVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

421.5

MW (Da)

2.16

ALogP

HBA

HBD

116.8

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neutrophil collagenase CHEMBL4588	Ki	8.33	8.33	4.7	1
Matrix metalloproteinase-9 CHEMBL321	Ki	7.96	7.96	11.0	1
Stromelysin-1 CHEMBL283	Ki	7.41	7.41	39.0	1
Interstitial collagenase CHEMBL332	Ki	5.85	5.85	1400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neutrophil collagenase	Ki	=	4.7	nM	8.33	Inhibition of human Matrix metalloprotease-8	-
Matrix metalloproteinase-9	Ki	=	11.0	nM	7.96	Inhibition of human Matrix metalloprotease-9	-
Stromelysin-1	Ki	=	39.0	nM	7.41	Inhibition of human fibroblast stromelysin, matrix metalloprotease-3	-
Interstitial collagenase	Ki	=	1400.0	nM	5.85	Inhibition of human fibroblast collagenase, matrix metalloprotease-1	-

PubMed	DOI	Target Context	# Activities
-	10.1016/0960-894X(95)00033-P	Matrix metalloproteinase-9	1
-	10.1016/0960-894X(95)00033-P	Neutrophil collagenase	1
-	10.1016/0960-894X(95)00033-P	Interstitial collagenase	1
-	10.1016/0960-894X(95)00033-P	Stromelysin-1	1

Data from ChEMBL 36 via Core Engine