Compound Detail

CHEMBL4476544

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C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCc1cn(CCCO)nn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4476544
Phase	Preclinical
Structure Type	MOL
InChI Key	RFSXIPRAZZPVFM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

497.9

MW (Da)

3.84

ALogP

HBA

HBD

127.1

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PC-9 CHEMBL614102	IC50	8.82	8.82	1.5	1
Epidermal growth factor receptor CHEMBL203	IC50	8.4	8.16	4.0	2
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	7.17	7.17	67.0	1
NCI-H1975 CHEMBL614348	IC50	5.86	5.86	1372.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PC-9	IC50	=	1.5	nM	8.82	Antiproliferative activity against human PC9 cells harboring EGFR exon-19 del mu...	30554954
Epidermal growth factor receptor	IC50	=	4.0	nM	8.4	Inhibition of human N-terminal GST-tagged EGFR T790M/L858R double mutant (696 to...	30554954
Epidermal growth factor receptor	IC50	=	12.0	nM	7.92	Inhibition of human N-terminal GST-tagged EGFR kinase domain (696 to end residue...	30554954
Receptor tyrosine-protein kinase erbB-2	IC50	=	67.0	nM	7.17	Inhibition of human C-terminal His6-tagged ERBB2 (676 to end residues) expressed...	30554954
NCI-H1975	IC50	=	1372.0	nM	5.86	Antiproliferative activity against human NCI-H1975 cells harboring EGFR T790M/L8...	30554954

PubMed	DOI	Target Context	# Activities
30554954	10.1016/j.bmcl.2018.12.020	Epidermal growth factor receptor	2
30554954	10.1016/j.bmcl.2018.12.020	Receptor tyrosine-protein kinase erbB-2	1
30554954	10.1016/j.bmcl.2018.12.020	NCI-H1975	1
30554954	10.1016/j.bmcl.2018.12.020	PC-9	1

Data from ChEMBL 36 via Core Engine