Compound Detail

CHEMBL104021

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COc1ccc(S(=O)(=O)N(CC(C)C)C(CCS(=O)(=O)Cc2ccccc2)C(=O)NO)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL104021
Phase	Preclinical
Structure Type	MOL
InChI Key	NKRKWSFHPLAZOP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

498.6

MW (Da)

2.22

ALogP

HBA

HBD

130.1

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Matrix metalloproteinase-9 CHEMBL321	IC50	9.05	9.05	0.9	1
72 kDa type IV collagenase CHEMBL333	IC50	8.38	8.38	4.2	1
Stromelysin-1 CHEMBL283	IC50	7.99	7.99	10.3	1
Collagenase 3 CHEMBL280	IC50	7.93	7.93	11.8	1
Interstitial collagenase CHEMBL332	IC50	6.4	6.4	396.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Matrix metalloproteinase-9	IC50	=	0.9	nM	9.05	In vitro inhibition of human matrix metalloprotease-9	11543675
72 kDa type IV collagenase	IC50	=	4.22	nM	8.38	In vitro inhibition of human matrix metalloprotease-2	11543675
Stromelysin-1	IC50	=	10.3	nM	7.99	In vitro inhibitory activity against matrix metalloprotease-3	11543675
Collagenase 3	IC50	=	11.8	nM	7.93	In vitro inhibition of human matrix metalloprotease-13	11543675
Interstitial collagenase	IC50	=	396.0	nM	6.4	In vitro inhibition of human matrix metalloprotease-1	11543675

PubMed	DOI	Target Context	# Activities
11543675	10.1021/jm010097f	Interstitial collagenase	1
11543675	10.1021/jm010097f	72 kDa type IV collagenase	1
11543675	10.1021/jm010097f	Stromelysin-1	1
11543675	10.1021/jm010097f	Matrix metalloproteinase-9	1
11543675	10.1021/jm010097f	Collagenase 3	1

Data from ChEMBL 36 via Core Engine