Compound Detail

CHEMBL246284

Enter ChEMBL ID:

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

Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(COC[C@@H]6CNCCO6)c45)ccc32)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL246284
Phase	Preclinical
Structure Type	MOL
InChI Key	UEJUKJJOSDYORR-QHCPKHFHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

487.5

MW (Da)

3.52

ALogP

HBA

HBD

90.5

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 14 meas. best 7.26

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	7.26	7.26	55.0	3
Epidermal growth factor receptor CHEMBL203	IC50	7.21	7.21	61.0	3
NCI-N87 CHEMBL614197	IC50	7.08	7.08	83.0	3
Hepatocyte growth factor receptor CHEMBL3717	IC50	5.19	5.19	6500.0	2
HT-29 CHEMBL384	IC50	5.06	5.06	8700.0	1
A2780 CHEMBL614004	IC50	5.06	5.06	8700.0	2

Parameter	Value	Units	Species
AUC	29.0	uM	Mus musculus
AUC	48754.0	ng.hr.mL-1	Mus musculus
Cmax	9500.0	nM	Mus musculus
Fu	0.026	-	Mus musculus
Fu	0.026	-	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Receptor tyrosine-protein kinase erbB-2	IC50	=	55.0	nM	7.26	Inhibition of human recombinant cytoplasmic HER2 kinase expressed in Sf9 cells	17270437
Receptor tyrosine-protein kinase erbB-2	IC50	=	55.0	nM	7.26	Inhibition of human recombinant HER2 expressed in insect Sf9 cells	17606372
Receptor tyrosine-protein kinase erbB-2	IC50	=	55.0	nM	7.26	Inhibition of HER2	21177105
Epidermal growth factor receptor	IC50	=	61.0	nM	7.21	Inhibition of EGFR	17270437
Epidermal growth factor receptor	IC50	=	61.0	nM	7.21	Inhibition of human recombinant EGFR expressed in insect Sf9 cells	17606372
Epidermal growth factor receptor	IC50	=	61.0	nM	7.21	Inhibition of EGFR	21177105
NCI-N87	IC50	=	83.0	nM	7.08	Antiproliferative activity against human N87 cells	17270437
NCI-N87	IC50	=	83.0	nM	7.08	Antiproliferative activity against human N87 cells	17606372
NCI-N87	IC50	=	83.0	nM	7.08	Antiproliferative activity against human NCI-N87 cells	21177105
Hepatocyte growth factor receptor	IC50	=	6500.0	nM	5.19	Inhibition of Met kinase	17270437
Hepatocyte growth factor receptor	IC50	=	6500.0	nM	5.19	Inhibition of Met	17606372
A2780	IC50	=	8700.0	nM	5.06	Antiproliferative activity against human A2780 cells	17270437
HT-29	IC50	=	8700.0	nM	5.06	Antiproliferative activity against human HT29 cells	17606372
A2780	IC50	=	8700.0	nM	5.06	Antiproliferative activity against human A2780 cells	17606372

PubMed	DOI	Target Context	# Activities
17270437	10.1016/j.bmcl.2007.01.002	NCI-N87	5
21177105	10.1016/j.bmcl.2010.11.100	Mus musculus	5
17270437	10.1016/j.bmcl.2007.01.002	NON-PROTEIN TARGET	4
17270437	10.1016/j.bmcl.2007.01.002	Mus musculus	4
21177105	10.1016/j.bmcl.2010.11.100	NCI-N87	2
17270437	10.1016/j.bmcl.2007.01.002	Receptor tyrosine-protein kinase erbB-2	2
17270437	10.1016/j.bmcl.2007.01.002	Unchecked	1
17606372	10.1016/j.bmcl.2007.06.019	HT-29	1
17606372	10.1016/j.bmcl.2007.06.019	NCI-N87	1
21177105	10.1016/j.bmcl.2010.11.100	Serum	1
17606372	10.1016/j.bmcl.2007.06.019	Receptor tyrosine-protein kinase erbB-2	1
17270437	10.1016/j.bmcl.2007.01.002	Plasma	1
17270437	10.1016/j.bmcl.2007.01.002	Caco-2	1
17270437	10.1016/j.bmcl.2007.01.002	MAP kinase p38	1
17270437	10.1016/j.bmcl.2007.01.002	Cyclin-dependent kinase 1	1
17270437	10.1016/j.bmcl.2007.01.002	Vascular endothelial growth factor receptor 2	1
17270437	10.1016/j.bmcl.2007.01.002	Tyrosine-protein kinase Lck	1
17270437	10.1016/j.bmcl.2007.01.002	Hepatocyte growth factor receptor	1
17270437	10.1016/j.bmcl.2007.01.002	Liver	1
17270437	10.1016/j.bmcl.2007.01.002	A2780	1

Data from ChEMBL 36 via Core Engine