Compound Detail

CHEMBL178732

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CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CC)CCC2C(=O)NO)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL178732
Phase	Preclinical
Structure Type	MOL
InChI Key	ROWNCZWVCCMTQI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

423.5

MW (Da)

0.60

ALogP

HBA

HBD

116.2

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706	IC50	7.72	7.72	19.0	1
Collagenase 3 CHEMBL280	IC50	7.7	7.7	19.9	2
Interstitial collagenase CHEMBL332	IC50	6.68	6.68	207.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	19.0	nM	7.72	Inhibitory concentration against TNF-alpha converting enzyme at 1 uM	15745814
Collagenase 3	IC50	=	20.0	nM	7.7	Inhibitory concentration against Matrix metalloprotease-13 at 1 uM	15745814
Collagenase 3	IC50	=	19.95	nM	7.7	Inhibition of MMP13	17275314
Interstitial collagenase	IC50	=	207.0	nM	6.68	Inhibitory concentration against matrix metalloprotease-1 at 1 uM	15745814

PubMed	DOI	Target Context	# Activities
15745814	10.1016/j.bmcl.2005.01.053	Interstitial collagenase	1
15745814	10.1016/j.bmcl.2005.01.053	Collagenase 3	1
15745814	10.1016/j.bmcl.2005.01.053	Disintegrin and metalloproteinase domain-containing protein 17	1
15745814	10.1016/j.bmcl.2005.01.053	THP-1	1
17275314	10.1016/j.bmc.2007.01.011	Collagenase 3	1

Data from ChEMBL 36 via Core Engine