Compound Detail

CHEMBL496629

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O=C(NO)[C@H]1C[C@H](CC(=O)N2CCCCC2)CC[C@@H]1C(=O)N1CCN(c2ccccc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL496629
Phase	Preclinical
Structure Type	MOL
InChI Key	SPGSQKKTHWOODB-HJNYFJLDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

456.6

MW (Da)

2.28

ALogP

HBA

HBD

93.2

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.78

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Disintegrin and metalloproteinase domain-containing protein 10 CHEMBL5028	IC50	6.78	6.78	165.0	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	6.77	6.77	170.0	1
72 kDa type IV collagenase CHEMBL333	IC50	5.96	5.96	1090.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Disintegrin and metalloproteinase domain-containing protein 10	IC50	=	165.0	nM	6.78	Inhibition of human recombinant ADAM10	19457660
Receptor tyrosine-protein kinase erbB-2	IC50	=	170.0	nM	6.77	Inhibition of HER2 extracellular domain sheddase activity in human BT474 cells a...	19457660
72 kDa type IV collagenase	IC50	=	1090.0	nM	5.96	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	72 kDa type IV collagenase	1

Data from ChEMBL 36 via Core Engine