Compound Detail

CHEMBL5591805

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COc1cccc(-c2c(NC(=O)/C=C/CN(C)C)ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5591805
Phase	Preclinical
Structure Type	MOL
InChI Key	YBNQRDJFYLHMJK-IZZDOVSWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

612.1

MW (Da)

7.48

ALogP

HBA

HBD

88.6

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 8.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	8.89	8.89	1.3	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	8.81	8.81	1.6	1
BaF3 CHEMBL614524	IC50	7.23	7.01	58.5	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	1.29	nM	8.89	Inhibition of wild type EGFR (unknown origin) using 4 x ULightTM-labeled JAK-1 (...	38518121
Receptor tyrosine-protein kinase erbB-2	IC50	=	1.55	nM	8.81	Inhibition of wild type HER2 (unknown origin) using 4 x ULightTM-labeled Ploy GT...	38518121
BaF3	IC50	=	58.54	nM	7.23	Antiproliferative activity against mouse BaF3 cells harboring HER2 YVMA mutant b...	38518121
BaF3	IC50	=	163.3	nM	6.79	Antiproliferative activity against mouse BaF3 cells harboring EGFR D770_N771insS...	38518121

PubMed	DOI	Target Context	# Activities
38518121	10.1021/acs.jmedchem.3c02302	BaF3	2
38518121	10.1021/acs.jmedchem.3c02302	Receptor tyrosine-protein kinase erbB-2	1
38518121	10.1021/acs.jmedchem.3c02302	Epidermal growth factor receptor	1

Data from ChEMBL 36 via Core Engine