Compound Detail

CHEMBL496018

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CN1CC(CC(=O)N2CCCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL496018
Phase	Preclinical
Structure Type	MOL
InChI Key	HOYBUULCSXDSPC-KAOUJKNGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

457.6

MW (Da)

0.79

ALogP

HBA

HBD

96.4

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.04

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
72 kDa type IV collagenase CHEMBL333	IC50	7.04	7.04	92.0	1
Disintegrin and metalloproteinase domain-containing protein 10 CHEMBL5028	IC50	6.78	6.78	167.0	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	6.71	6.71	194.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
72 kDa type IV collagenase	IC50	=	92.0	nM	7.04	Inhibition of human MMP2	19457660
Disintegrin and metalloproteinase domain-containing protein 10	IC50	=	167.0	nM	6.78	Inhibition of human recombinant ADAM10	19457660
Receptor tyrosine-protein kinase erbB-2	IC50	=	194.0	nM	6.71	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