Compound Detail

CHEMBL4788364

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C=CC(=O)Nc1cccc(Nc2cc(-n3c(CCCO)nnc3-c3ccc(F)cc3)ccn2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4788364
Phase	Preclinical
Structure Type	MOL
InChI Key	CRMFEXOOQMAPDO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

458.5

MW (Da)

4.26

ALogP

HBA

HBD

105.0

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.84

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	6.84	6.775	143.4	2
U-87 MG CHEMBL614247	IC50	4.66	4.66	21700.0	1
A-431 CHEMBL614069	IC50	4.18	4.18	65900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	143.4	nM	6.84	Inhibition of human EGFR cytoplasmic domain L858R/T790M mutant (669 to 1210 resi...	31869655
Epidermal growth factor receptor	IC50	=	195.8	nM	6.71	Inhibition of wild type N-terminal GST-tagged human EGFR cytoplasmic domain (669...	31869655
U-87 MG	IC50	=	21700.0	nM	4.66	Antiproliferative activity against human U-87MG cells harboring wild type EGFR a...	31869655
A-431	IC50	=	65900.0	nM	4.18	Antiproliferative activity against human A-431 cells harboring wild type EGFR as...	31869655

PubMed	DOI	Target Context	# Activities
31869655	10.1016/j.ejmech.2019.111966	Epidermal growth factor receptor	4
31869655	10.1016/j.ejmech.2019.111966	A-431	1
31869655	10.1016/j.ejmech.2019.111966	NCI-H1975	1
31869655	10.1016/j.ejmech.2019.111966	U-87 MG	1
31869655	10.1016/j.ejmech.2019.111966	Unchecked	1

Data from ChEMBL 36 via Core Engine