Compound Detail

CHEMBL180181

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CC#CCOc1ccc(S(=O)(=O)N2CCSCCC2C(=O)NO)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL180181
Phase	Preclinical
Structure Type	MOL
InChI Key	KRUUUOUZTDKUCF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

384.5

MW (Da)

1.09

ALogP

HBA

HBD

95.9

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Collagenase 3 CHEMBL280	IC50	7.96	7.96	11.0	1
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706	IC50	7.89	7.89	13.0	1
Interstitial collagenase CHEMBL332	IC50	6.77	6.77	171.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Collagenase 3	IC50	=	11.0	nM	7.96	Inhibitory concentration against Matrix metalloprotease-13 at 1 uM	15745814
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	13.0	nM	7.89	Inhibitory concentration against TNF-alpha converting enzyme at 1 uM	15745814
Interstitial collagenase	IC50	=	171.0	nM	6.77	Inhibitory concentration against matrix metalloprotease-1 at 1 uM	15745814

PubMed	DOI	Target Context	# Activities
15745814	10.1016/j.bmcl.2005.01.053	Mus musculus	2
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

Data from ChEMBL 36 via Core Engine