Compound Detail

CHEMBL4748209

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4748209
Phase	Preclinical
Structure Type	MOL
InChI Key	RWTHYPRQARXLCM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

414.4

MW (Da)

4.64

ALogP

HBA

HBD

84.7

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.91

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A-431 CHEMBL614069	IC50	4.91	4.91	12200.0	1
NCI-H1975 CHEMBL614348	IC50	4.67	4.67	21400.0	1
Unchecked CHEMBL612545	IC50	4.42	4.42	37800.0	1
U-87 MG CHEMBL614247	IC50	4.29	4.29	51600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A-431	IC50	=	12200.0	nM	4.91	Antiproliferative activity against human A-431 cells harboring wild type EGFR as...	31869655
NCI-H1975	IC50	=	21400.0	nM	4.67	Antiproliferative activity against human NCI-H1975 cells expressing EGFR L858R/T...	31869655
Unchecked	IC50	=	37800.0	nM	4.42	Antiproliferative activity against human U87MG Human EGFR vIII cells overexpress...	31869655
U-87 MG	IC50	=	51600.0	nM	4.29	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