Compound Detail

CHEMBL250297

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CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)OC(C)(C)C)C2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL250297
Phase	Preclinical
Structure Type	MOL
InChI Key	NYRVSWKULSLJMD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

466.6

MW (Da)

2.39

ALogP

HBA

HBD

122.2

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706	IC50	7.82	7.82	15.0	1
72 kDa type IV collagenase CHEMBL333	IC50	5.65	5.65	2230.0	1
Collagenase 3 CHEMBL280	IC50	5.54	5.54	2860.0	1
Matrix metalloproteinase-14 CHEMBL3869	IC50	5.38	5.38	4160.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	15.0	nM	7.82	Inhibition of TACE by FRET assay	17531482
72 kDa type IV collagenase	IC50	=	2230.0	nM	5.65	Inhibition of MMP2	17531482
Collagenase 3	IC50	=	2860.0	nM	5.54	Inhibition of MMP13	17531482
Matrix metalloproteinase-14	IC50	=	4160.0	nM	5.38	Inhibition of MMP14	17531482

PubMed	DOI	Target Context	# Activities
17531482	10.1016/j.bmcl.2007.05.022	Unchecked	2
17531482	10.1016/j.bmcl.2007.05.022	Disintegrin and metalloproteinase domain-containing protein 17	1
17531482	10.1016/j.bmcl.2007.05.022	72 kDa type IV collagenase	1
17531482	10.1016/j.bmcl.2007.05.022	Collagenase 3	1
17531482	10.1016/j.bmcl.2007.05.022	Matrix metalloproteinase-14	1

Data from ChEMBL 36 via Core Engine