Compound Detail

CHEMBL229070

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Cc1cc(COc2ccc(C(=O)NCC3(C)NC(=O)NC3=O)cc2)c2ccccc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL229070
Phase	Preclinical
Structure Type	MOL
InChI Key	BDTGEWQPSASMAZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

418.4

MW (Da)

2.45

ALogP

HBA

HBD

109.4

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3332	IC50	7.54	7.54	29.0	1
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706	IC50	7.54	7.54	29.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	29.0	nM	7.54	Inhibition of pTACE	17368021
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	29.0	nM	7.54	Inhibition of porcine TACE	17188863

PubMed	DOI	Target Context	# Activities
17368021	10.1016/j.bmcl.2007.02.076	Disintegrin and metalloproteinase domain-containing protein 17	1
17368021	10.1016/j.bmcl.2007.02.076	72 kDa type IV collagenase	1
17368021	10.1016/j.bmcl.2007.02.076	Macrophage metalloelastase	1
17368021	10.1016/j.bmcl.2007.02.076	Interstitial collagenase	1
17368021	10.1016/j.bmcl.2007.02.076	Matrix metalloproteinase-9	1
17188863	10.1016/j.bmcl.2006.11.089	Disintegrin and metalloproteinase domain-containing protein 17	1
17188863	10.1016/j.bmcl.2006.11.089	Interstitial collagenase	1
17188863	10.1016/j.bmcl.2006.11.089	72 kDa type IV collagenase	1
17188863	10.1016/j.bmcl.2006.11.089	Matrix metalloproteinase-9	1
17188863	10.1016/j.bmcl.2006.11.089	Collagenase 3	1

Data from ChEMBL 36 via Core Engine