Compound Detail

CHEMBL243236

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CC#CCOc1ccc(S(=O)(=O)N2CCCC(S)C2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL243236
Phase	Preclinical
Structure Type	MOL
InChI Key	NVJUVGMOOGFJLZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

325.5

MW (Da)

2.17

ALogP

HBA

HBD

46.6

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.26

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706	Ki	7.26	7.26	55.0	1
Neutrophil collagenase CHEMBL4588	Ki	7.05	6.575	90.0	2
Collagenase 3 CHEMBL280	Ki	6.16	6.16	700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Disintegrin and metalloproteinase domain-containing protein 17	Ki	=	55.0	nM	7.26	Inhibition of TNF-alpha converting enzyme	17289381
Neutrophil collagenase	Ki	=	90.0	nM	7.05	Inhibition of MMP9	17289381
Collagenase 3	Ki	=	700.0	nM	6.16	Inhibition of MMP13	17289381
Neutrophil collagenase	Ki	=	800.0	nM	6.1	Inhibition of MMP8	17289381

PubMed	DOI	Target Context	# Activities
17289381	10.1016/j.bmcl.2007.01.064	Neutrophil collagenase	2
17289381	10.1016/j.bmcl.2007.01.064	Disintegrin and metalloproteinase domain-containing protein 17	1
17289381	10.1016/j.bmcl.2007.01.064	72 kDa type IV collagenase	1
17289381	10.1016/j.bmcl.2007.01.064	Matrilysin	1
17289381	10.1016/j.bmcl.2007.01.064	Collagenase 3	1

Data from ChEMBL 36 via Core Engine