Compound Detail

CHEMBL247104

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OCCNC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL247104
Phase	Preclinical
Structure Type	MOL
InChI Key	YVHIBMWTWVBAAS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

514.6

MW (Da)

3.56

ALogP

HBA

HBD

95.5

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	7.51	7.51	31.0	1
Epidermal growth factor receptor CHEMBL203	IC50	7.32	7.32	48.0	1
NCI-N87 CHEMBL614197	IC50	7.14	7.14	73.0	1
HT-29 CHEMBL384	IC50	5.27	5.27	5400.0	1
A2780 CHEMBL614004	IC50	5.27	5.27	5400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Receptor tyrosine-protein kinase erbB-2	IC50	=	31.0	nM	7.51	Inhibition of human recombinant HER2 expressed in insect Sf9 cells	17606372
Epidermal growth factor receptor	IC50	=	48.0	nM	7.32	Inhibition of human recombinant EGFR expressed in insect Sf9 cells	17606372
NCI-N87	IC50	=	73.0	nM	7.14	Antiproliferative activity against human N87 cells	17606372
HT-29	IC50	=	5400.0	nM	5.27	Antiproliferative activity against human HT29 cells	17606372
A2780	IC50	=	5400.0	nM	5.27	Antiproliferative activity against human A2780 cells	17606372

PubMed	DOI	Target Context	# Activities
17606372	10.1016/j.bmcl.2007.06.019	Receptor tyrosine-protein kinase erbB-2	1
17606372	10.1016/j.bmcl.2007.06.019	Epidermal growth factor receptor	1
17606372	10.1016/j.bmcl.2007.06.019	NCI-N87	1
17606372	10.1016/j.bmcl.2007.06.019	HT-29	1
17606372	10.1016/j.bmcl.2007.06.019	A2780	1

Data from ChEMBL 36 via Core Engine