Compound Detail

CHEMBL497032

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

O=C(NO)[C@H]1CC(CC(=O)N2CC[C@@H](O)C2)CC[C@@H]1C(=O)N1CCN(c2ccccc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL497032
Phase	Preclinical
Structure Type	MOL
InChI Key	FXUWJFZELUGOAQ-YPHDSLMMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

458.6

MW (Da)

0.86

ALogP

HBA

HBD

113.4

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Disintegrin and metalloproteinase domain-containing protein 10 CHEMBL5028	IC50	6.96	6.96	111.0	1
72 kDa type IV collagenase CHEMBL333	IC50	6.81	6.81	156.0	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	6.65	6.65	226.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Disintegrin and metalloproteinase domain-containing protein 10	IC50	=	111.0	nM	6.96	Inhibition of human recombinant ADAM10	19457660
72 kDa type IV collagenase	IC50	=	156.0	nM	6.81	Inhibition of human MMP2	19457660
Receptor tyrosine-protein kinase erbB-2	IC50	=	226.0	nM	6.65	Inhibition of HER2 extracellular domain sheddase activity in human BT474 cells a...	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	72 kDa type IV collagenase	1

Data from ChEMBL 36 via Core Engine