Compound Detail

CHEMBL4755027

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C=CC(=O)Nc1ccc(OC)c(Nc2cc(-n3c(C)nnc3-c3ccc(F)cc3)ccn2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4755027
Phase	Preclinical
Structure Type	MOL
InChI Key	BKLRUEWKYUHYEW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

444.5

MW (Da)

4.65

ALogP

HBA

HBD

94.0

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.45

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	4.45	4.45	35700.0	1
A-431 CHEMBL614069	IC50	4.28	4.28	52600.0	1
NCI-H1975 CHEMBL614348	IC50	4.27	4.27	53500.0	1
U-87 MG CHEMBL614247	IC50	4.17	4.17	68100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	35700.0	nM	4.45	Antiproliferative activity against human U87MG Human EGFR vIII cells overexpress...	31869655
A-431	IC50	=	52600.0	nM	4.28	Antiproliferative activity against human A-431 cells harboring wild type EGFR as...	31869655
NCI-H1975	IC50	=	53500.0	nM	4.27	Antiproliferative activity against human NCI-H1975 cells expressing EGFR L858R/T...	31869655
U-87 MG	IC50	=	68100.0	nM	4.17	Antiproliferative activity against human U-87MG cells harboring wild type EGFR a...	31869655

PubMed	DOI	Target Context	# Activities
31869655	10.1016/j.ejmech.2019.111966	Epidermal growth factor receptor	2
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