Compound Detail

CHEMBL243874

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CC#CCOc1ccc(S(=O)(=O)N(C)CCS)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL243874
Phase	Preclinical
Structure Type	MOL
InChI Key	IEFFRLNSCQIVBY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

299.4

MW (Da)

1.64

ALogP

HBA

HBD

46.6

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 6 meas. best 7.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706	Ki	7.28	7.28	52.0	1
Neutrophil collagenase CHEMBL4588	Ki	6.7	6.295	200.0	2
Collagenase 3 CHEMBL280	Ki	5.7	5.7	2000.0	1
72 kDa type IV collagenase CHEMBL333	Ki	5.24	5.24	5700.0	1
Matrilysin CHEMBL4073	Ki	4.48	4.48	33000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Disintegrin and metalloproteinase domain-containing protein 17	Ki	=	52.0	nM	7.28	Inhibition of TNF-alpha converting enzyme	17289381
Neutrophil collagenase	Ki	=	200.0	nM	6.7	Inhibition of MMP9	17289381
Neutrophil collagenase	Ki	=	1300.0	nM	5.89	Inhibition of MMP8	17289381
Collagenase 3	Ki	=	2000.0	nM	5.7	Inhibition of MMP13	17289381
72 kDa type IV collagenase	Ki	=	5700.0	nM	5.24	Inhibition of MMP2	17289381
Matrilysin	Ki	=	33000.0	nM	4.48	Inhibition of MMP7	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