Compound Detail

CHEMBL495797

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NCCCCCNC(=O)CC1CN[C@H](C(=O)N2CCC(c3ccccc3)C2)[C@@H](C(=O)NO)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL495797
Phase	Preclinical
Structure Type	MOL
InChI Key	VXPAAABROXRBQT-XHXISMBCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

459.6

MW (Da)

0.74

ALogP

HBA

HBD

136.8

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.79

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	6.79	6.79	162.0	1
Disintegrin and metalloproteinase domain-containing protein 10 CHEMBL5028	IC50	6.79	6.79	161.0	1
72 kDa type IV collagenase CHEMBL333	IC50	5.78	5.78	1662.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Receptor tyrosine-protein kinase erbB-2	IC50	=	162.0	nM	6.79	Inhibition of HER2 extracellular domain sheddase activity in human BT474 cells a...	19457660
Disintegrin and metalloproteinase domain-containing protein 10	IC50	=	161.0	nM	6.79	Inhibition of human recombinant ADAM10	19457660
72 kDa type IV collagenase	IC50	=	1662.0	nM	5.78	Inhibition of human MMP2	19457660

PubMed	DOI	Target Context	# Activities
19457660	10.1016/j.bmcl.2009.04.143	Receptor tyrosine-protein kinase erbB-2	1
19457660	10.1016/j.bmcl.2009.04.143	Disintegrin and metalloproteinase domain-containing protein 10	1
19457660	10.1016/j.bmcl.2009.04.143	Interstitial collagenase	1
19457660	10.1016/j.bmcl.2009.04.143	72 kDa type IV collagenase	1
19457660	10.1016/j.bmcl.2009.04.143	Matrix metalloproteinase-9	1
19457660	10.1016/j.bmcl.2009.04.143	Stromelysin-1	1

Data from ChEMBL 36 via Core Engine