Compound Detail

CHEMBL339903

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL339903
Phase	Preclinical
Structure Type	MOL
InChI Key	WQWMOIIWRWXUJY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

415.5

MW (Da)

0.81

ALogP

HBA

HBD

125.5

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Matrix metalloproteinase-9 CHEMBL321	IC50	8.64	8.64	2.3	1
Stromelysin-1 CHEMBL283	IC50	7.22	7.22	60.0	2
Interstitial collagenase CHEMBL332	IC50	7.09	7.09	81.0	1
Matrilysin CHEMBL4073	IC50	5.84	5.84	1460.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Matrix metalloproteinase-9	IC50	=	2.3	nM	8.64	In vitro inhibitory activity against matrix metalloprotease-9 (MMP-9)	10669564
Stromelysin-1	IC50	=	60.01	nM	7.22	Binding affinity towards matrix metalloprotease-3	11689071
Stromelysin-1	IC50	=	60.0	nM	7.22	In vitro inhibitory activity against matrix metalloprotease-3 (MMP-3)	10669564
Interstitial collagenase	IC50	=	81.0	nM	7.09	In vitro inhibitory activity against matrix metalloprotease-1 (MMP-1)	10669564
Matrilysin	IC50	=	1460.0	nM	5.84	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	Matrix metalloproteinase-9	1

Data from ChEMBL 36 via Core Engine