Compound Detail

CHEMBL473436

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Fc1cccc(COc2ccc(Nc3ncnc4cc(-c5ccc[nH]5)sc34)cc2Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL473436
Phase	Preclinical
Structure Type	MOL
InChI Key	WVBOSBMDZYIKPK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

450.9

MW (Da)

6.80

ALogP

HBA

HBD

62.8

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	7.17	7.17	68.0	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	6.92	6.5	121.0	2
BT-474 CHEMBL614529	IC50	6.27	6.27	540.0	1
HN5 CHEMBL614828	IC50	6.24	6.24	570.0	1
HFF CHEMBL614071	IC50	5.62	5.62	2370.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	68.0	nM	7.17	Inhibition of EGFR	19111461
Receptor tyrosine-protein kinase erbB-2	IC50	=	121.0	nM	6.92	Inhibition of ErbB2	19111461
BT-474	IC50	=	540.0	nM	6.27	Antiproliferative activity against human BT474 cells expressing ErbB2 by MEB ass...	19111461
HN5	IC50	=	570.0	nM	6.24	Antiproliferative activity against human HN5 cells expressing EGFR by MEB assay	19111461
Receptor tyrosine-protein kinase erbB-2	IC50	=	826.0	nM	6.08	Inhibition of ErbB2 intracellular autophosphorylation of ErbB2 in human BT474 ce...	19111461
HFF	IC50	=	2370.0	nM	5.62	Antiproliferative activity against HFF after 72 hrs by MEB assay	19111461

PubMed	DOI	Target Context	# Activities
19111461	10.1016/j.bmcl.2008.12.011	Receptor tyrosine-protein kinase erbB-2	2
19111461	10.1016/j.bmcl.2008.12.011	Epidermal growth factor receptor	1
19111461	10.1016/j.bmcl.2008.12.011	HN5	1
19111461	10.1016/j.bmcl.2008.12.011	BT-474	1
19111461	10.1016/j.bmcl.2008.12.011	HFF	1

Data from ChEMBL 36 via Core Engine