Compound Detail

CHEMBL339219

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COc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCCCCC3)CC2C(=O)NO)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL339219
Phase	Preclinical
Structure Type	MOL
InChI Key	CCVGKLVIMFBNBM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

440.5

MW (Da)

0.87

ALogP

HBA

HBD

119.5

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Collagenase 3 CHEMBL280	IC50	8.54	8.54	2.9	1
Stromelysin-1 CHEMBL283	IC50	7.27	7.27	54.0	2
Interstitial collagenase CHEMBL332	IC50	6.8	6.8	158.0	1
Matrilysin CHEMBL4073	IC50	5.57	5.57	2694.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Collagenase 3	IC50	=	2.9	nM	8.54	In vitro inhibitory activity against matrix metalloprotease-13 (MMP-13)	10669564
Stromelysin-1	IC50	=	54.0	nM	7.27	Binding affinity towards matrix metalloprotease-3	11689071
Stromelysin-1	IC50	=	54.0	nM	7.27	In vitro inhibitory activity against matrix metalloprotease-3 (MMP-3)	10669564
Interstitial collagenase	IC50	=	158.0	nM	6.8	In vitro inhibitory activity against matrix metalloprotease-1 (MMP-1)	10669564
Matrilysin	IC50	=	2694.0	nM	5.57	In vitro inhibitory activity against matrix metalloprotease-7 (MMP-7)	10669564

PubMed	DOI	Target Context	# Activities
11689071	10.1021/jm010236t	Stromelysin-1	1
10669564	10.1021/jm990366q	Interstitial collagenase	1
10669564	10.1021/jm990366q	Stromelysin-1	1
10669564	10.1021/jm990366q	Matrilysin	1
10669564	10.1021/jm990366q	Collagenase 3	1

Data from ChEMBL 36 via Core Engine