Compound Detail

CHEMBL1645466

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C#Cc1cccc(Nc2ncnn3ccc(CN4CCC(N)CC4)c23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1645466
Phase	Preclinical
Structure Type	MOL
InChI Key	RKUHGVDFHLNNLT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

346.4

MW (Da)

2.38

ALogP

HBA

HBD

71.5

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	8.15	8.15	7.0	1
Epidermal growth factor receptor CHEMBL203	IC50	8.0	8.0	10.0	1
NCI-N87 CHEMBL614197	IC50	6.92	6.92	120.0	1
A2780 CHEMBL614004	IC50	5.64	5.64	2300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Receptor tyrosine-protein kinase erbB-2	IC50	=	7.0	nM	8.15	Inhibition of HER2	21177105
Epidermal growth factor receptor	IC50	=	10.0	nM	8.0	Inhibition of EGFR	21177105
NCI-N87	IC50	=	120.0	nM	6.92	Antiproliferative activity against human NCI-N87 cells	21177105
A2780	IC50	=	2300.0	nM	5.64	Antiproliferative activity against human A2780 cells	21177105

PubMed	DOI	Target Context	# Activities
21177105	10.1016/j.bmcl.2010.11.100	Receptor tyrosine-protein kinase erbB-2	1
21177105	10.1016/j.bmcl.2010.11.100	Epidermal growth factor receptor	1
21177105	10.1016/j.bmcl.2010.11.100	NCI-N87	1
21177105	10.1016/j.bmcl.2010.11.100	A2780	1
21177105	10.1016/j.bmcl.2010.11.100	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine