Compound Detail

CHEMBL445717

Enter ChEMBL ID:

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

O=C(CC1CN[C@H](C(=O)N2CCC(c3ccccc3)C2)[C@@H](C(=O)NO)C1)NCCCCCNC(=O)OCc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL445717
Phase	Preclinical
Structure Type	MOL
InChI Key	KMMSPMPORWBMTE-QBDLAISOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

593.7

MW (Da)

2.71

ALogP

HBA

HBD

149.1

PSA (Å²)

0.14

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.86

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	6.86	6.86	137.0	1
Disintegrin and metalloproteinase domain-containing protein 10 CHEMBL5028	IC50	6.52	6.52	302.0	1
72 kDa type IV collagenase CHEMBL333	IC50	5.89	5.89	1277.0	1
Matrix metalloproteinase-9 CHEMBL321	IC50	5.75	5.75	1788.0	1
Stromelysin-1 CHEMBL283	IC50	5.3	5.3	4999.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Receptor tyrosine-protein kinase erbB-2	IC50	=	137.0	nM	6.86	Inhibition of HER2 extracellular domain sheddase activity in human BT474 cells a...	19457660
Disintegrin and metalloproteinase domain-containing protein 10	IC50	=	302.0	nM	6.52	Inhibition of human recombinant ADAM10	19457660
72 kDa type IV collagenase	IC50	=	1277.0	nM	5.89	Inhibition of human MMP2	19457660
Matrix metalloproteinase-9	IC50	=	1788.0	nM	5.75	Inhibition of human MMP9	19457660
Stromelysin-1	IC50	=	4999.0	nM	5.3	Inhibition of human MMP3	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