Compound Detail

CHEMBL246072

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Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(COCC6CCNCC6)c45)ccc32)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL246072
Phase	Preclinical
Structure Type	MOL
InChI Key	TVMGXFANDKLGPL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

485.6

MW (Da)

4.53

ALogP

HBA

HBD

81.3

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	6.92	6.92	120.0	1
Epidermal growth factor receptor CHEMBL203	IC50	6.89	6.89	130.0	1
NCI-N87 CHEMBL614197	IC50	6.14	6.14	720.0	1
A2780 CHEMBL614004	IC50	5.31	5.31	4900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Receptor tyrosine-protein kinase erbB-2	IC50	=	120.0	nM	6.92	Inhibition of human recombinant cytoplasmic HER2 kinase expressed in Sf9 cells	17270437
Epidermal growth factor receptor	IC50	=	130.0	nM	6.89	Inhibition of EGFR	17270437
NCI-N87	IC50	=	720.0	nM	6.14	Antiproliferative activity against human N87 cells	17270437
A2780	IC50	=	4900.0	nM	5.31	Antiproliferative activity against human A2780 cells	17270437

PubMed	DOI	Target Context	# Activities
17270437	10.1016/j.bmcl.2007.01.002	Receptor tyrosine-protein kinase erbB-2	1
17270437	10.1016/j.bmcl.2007.01.002	Epidermal growth factor receptor	1
17270437	10.1016/j.bmcl.2007.01.002	NCI-N87	1
17270437	10.1016/j.bmcl.2007.01.002	A2780	1
17270437	10.1016/j.bmcl.2007.01.002	Liver	1

Data from ChEMBL 36 via Core Engine