Compound Detail

CHEMBL521719

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O=C(NO)[C@H]1CC2(CC[C@@H]1C(=O)N1CCN(c3ccccc3)CC1)CC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL521719
Phase	Preclinical
Structure Type	MOL
InChI Key	ZFHJWQWVJPMAIW-IRXDYDNUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

357.4

MW (Da)

2.04

ALogP

HBA

HBD

72.9

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	7.0	7.0	100.0	1
72 kDa type IV collagenase CHEMBL333	IC50	6.97	6.97	106.0	1
Disintegrin and metalloproteinase domain-containing protein 10 CHEMBL5028	IC50	6.71	6.71	196.0	1
Matrix metalloproteinase-9 CHEMBL321	IC50	6.24	6.24	577.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Receptor tyrosine-protein kinase erbB-2	IC50	=	100.0	nM	7.0	Inhibition of HER2 extracellular domain sheddase activity in human BT474 cells a...	19457660
72 kDa type IV collagenase	IC50	=	106.0	nM	6.97	Inhibition of human MMP2	19457660
Disintegrin and metalloproteinase domain-containing protein 10	IC50	=	196.0	nM	6.71	Inhibition of human recombinant ADAM10	19457660
Matrix metalloproteinase-9	IC50	=	577.0	nM	6.24	Inhibition of human MMP9	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
19457660	10.1016/j.bmcl.2009.04.143	Unchecked	1

Data from ChEMBL 36 via Core Engine