Compound Detail

CHEMBL466614

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CCNC(=O)O[C@@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL466614
Phase	Preclinical
Structure Type	MOL
InChI Key	IYINYGZMZPUBOK-CTNGQTDRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

566.1

MW (Da)

5.63

ALogP

HBA

HBD

97.4

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.89

IC50 2 meas. best 7.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	7.2	7.2	63.0	1
Epidermal growth factor receptor CHEMBL203	IC50	6.9	6.9	125.0	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	EC50	6.89	6.89	130.0	1
BT-474 CHEMBL614529	EC50	6.89	6.89	130.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Receptor tyrosine-protein kinase erbB-2	IC50	=	63.0	nM	7.2	Inhibition of ERBb2 by HTRF assay	19028424
Epidermal growth factor receptor	IC50	=	125.0	nM	6.9	Inhibition of EGFR by HTRF assay	19028424
BT-474	EC50	=	130.0	nM	6.89	Antiproliferative activity against human BT474 cells overexpressing ERBb2 after ...	19028424
Receptor tyrosine-protein kinase erbB-2	EC50	=	130.0	nM	6.89	Inhibition of ERBb2 by DELFIA assay	19028424

PubMed	DOI	Target Context	# Activities
19028424	10.1016/j.bmcl.2008.11.023	Receptor tyrosine-protein kinase erbB-2	2
19028424	10.1016/j.bmcl.2008.11.023	Epidermal growth factor receptor	1
19028424	10.1016/j.bmcl.2008.11.023	BT-474	1

Data from ChEMBL 36 via Core Engine