Compound Detail

CHEMBL4550104

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Cc1cc2cc(n1)-c1cnn(C)c1OCCCCCN1/C(=N/C2=O)Nc2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4550104
Phase	Preclinical
Structure Type	MOL
InChI Key	HSZPBWABHVELOA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

416.5

MW (Da)

3.78

ALogP

HBA

HBD

84.6

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	9.0	9.0	1.0	1
Unchecked CHEMBL612545	IC50	8.3	8.3	5.0	1
BaF3 CHEMBL614524	IC50	5.77	5.77	1700.0	1
Epidermal growth factor receptor CHEMBL3608	IC50	5.64	5.64	2300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	1.0	nM	9.0	Inhibition of phosphorylated EGFR del19/T790M/C797S triple mutant (unknown origi...	31689114
Unchecked	IC50	=	5.0	nM	8.3	Inhibition of EGFR del19/T790M/C797S triple mutant in mouse BAF3 cells assessed ...	31689114
BaF3	IC50	=	1700.0	nM	5.77	Cytotoxicity against mouse BAF3 cells incubated for 72 hrs by Celltiter-Glo lumi...	31689114
Epidermal growth factor receptor	IC50	=	2300.0	nM	5.64	Inhibition of wild type EGFR in mouse BAF3 cells assessed as reduction in cell p...	31689114

PubMed	DOI	Target Context	# Activities
31689114	10.1021/acs.jmedchem.9b01169	Epidermal growth factor receptor	2
31689114	10.1021/acs.jmedchem.9b01169	Unchecked	2
31689114	10.1021/acs.jmedchem.9b01169	BaF3	1

Data from ChEMBL 36 via Core Engine