Compound Detail

CHEMBL1934629

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Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ncc(CN2CCCC2)s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1934629
Phase	Preclinical
Structure Type	MOL
InChI Key	KERGPNUFPFTXOL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

534.1

MW (Da)

6.35

ALogP

HBA

HBD

63.2

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.13

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	7.13	7.13	74.0	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	6.96	6.96	110.0	1
NCI-N87 CHEMBL614197	IC50	6.36	6.36	440.0	1
BT-474 CHEMBL614529	IC50	6.35	6.35	450.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	74.0	nM	7.13	Inhibition of EGFR by time-resolved fluorescence assay	22101132
Receptor tyrosine-protein kinase erbB-2	IC50	=	110.0	nM	6.96	Inhibition of Her-2 by time-resolved fluorescence assay	22101132
NCI-N87	IC50	=	440.0	nM	6.36	Antiproliferative activity against human NCI-N87 cells after 3 days by methylene...	22101132
BT-474	IC50	=	450.0	nM	6.35	Antiproliferative activity against human BT474 cells after 3 days by methylene b...	22101132

PubMed	DOI	Target Context	# Activities
22101132	10.1016/j.bmcl.2011.10.103	Epidermal growth factor receptor	1
22101132	10.1016/j.bmcl.2011.10.103	Receptor tyrosine-protein kinase erbB-2	1
22101132	10.1016/j.bmcl.2011.10.103	BT-474	1
22101132	10.1016/j.bmcl.2011.10.103	NCI-N87	1

Data from ChEMBL 36 via Core Engine