Compound Detail

CHEMBL180333

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CC#CCOc1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)CC2C(=O)NO)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL180333
Phase	Preclinical
Structure Type	MOL
InChI Key	BLVHWPCGFOTRGU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

457.6

MW (Da)

1.86

ALogP

HBA

HBD

99.2

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Collagenase 3 CHEMBL280	IC50	7.28	7.28	52.0	1
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706	IC50	7.21	7.21	61.0	1
Interstitial collagenase CHEMBL332	IC50	6.67	6.67	212.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Collagenase 3	IC50	=	52.0	nM	7.28	Inhibitory concentration against Matrix metalloprotease-13 at 1 uM	15745814
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	61.0	nM	7.21	Inhibitory concentration against TNF-alpha converting enzyme at 1 uM	15745814
Interstitial collagenase	IC50	=	212.0	nM	6.67	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

Data from ChEMBL 36 via Core Engine