Compound Detail

CHEMBL4743685

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C=CC(=O)Nc1cc(Nc2cc(-n3c(SC)nnc3-c3ccc(F)cc3)ccn2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4743685
Phase	Preclinical
Structure Type	MOL
InChI Key	GXMXPDYKQYFDRV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

657.8

MW (Da)

5.28

ALogP

HBA

HBD

103.7

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
U-87 MG CHEMBL614247	IC50	5.44	5.44	3600.0	1
NCI-H1975 CHEMBL614348	IC50	5.35	5.35	4500.0	1
A-431 CHEMBL614069	IC50	5.03	5.03	9300.0	1
Unchecked CHEMBL612545	IC50	4.59	4.59	25600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
U-87 MG	IC50	=	3600.0	nM	5.44	Antiproliferative activity against human U-87MG cells harboring wild type EGFR a...	31869655
NCI-H1975	IC50	=	4500.0	nM	5.35	Antiproliferative activity against human NCI-H1975 cells expressing EGFR L858R/T...	31869655
A-431	IC50	=	9300.0	nM	5.03	Antiproliferative activity against human A-431 cells harboring wild type EGFR as...	31869655
Unchecked	IC50	=	25600.0	nM	4.59	Antiproliferative activity against human U87MG Human EGFR vIII cells overexpress...	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