Compound Detail

CHEMBL5574232

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CN(C)C/C=C/C(=O)Nc1ccc2ncnc3c2c1CCN3c1ccc(F)c(Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5574232
Phase	Preclinical
Structure Type	MOL
InChI Key	XHZSUEXQZOQCLO-ONEGZZNKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

425.9

MW (Da)

4.17

ALogP

HBA

HBD

61.4

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 9.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	9.8	9.8	0.2	1
HCC827 CHEMBL4296422	IC50	9.09	9.09	0.8	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	7.29	7.29	51.6	1
BaF3 CHEMBL614524	IC50	6.86	6.86	137.8	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	0.16	nM	9.8	Inhibition of wild type EGFR (unknown origin) using 4 x ULightTM-labeled JAK-1 (...	38518121
HCC827	IC50	=	0.82	nM	9.09	Antiproliferative activity against human HCC827 cells by CellTiter-Glo assay	38518121
Receptor tyrosine-protein kinase erbB-2	IC50	=	51.64	nM	7.29	Inhibition of wild type HER2 (unknown origin) using 4 x ULightTM-labeled Ploy GT...	38518121
BaF3	IC50	=	137.8	nM	6.86	Antiproliferative activity against mouse BaF3 cells harboring EGFR D770_N771insS...	38518121

PubMed	DOI	Target Context	# Activities
38518121	10.1021/acs.jmedchem.3c02302	Receptor tyrosine-protein kinase erbB-2	1
38518121	10.1021/acs.jmedchem.3c02302	Epidermal growth factor receptor	1
38518121	10.1021/acs.jmedchem.3c02302	BaF3	1
38518121	10.1021/acs.jmedchem.3c02302	HCC827	1

Data from ChEMBL 36 via Core Engine