Compound Detail

CHEMBL4787536

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4787536
Phase	Preclinical
Structure Type	MOL
InChI Key	PDWKHLVZXHJEBJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

446.5

MW (Da)

5.06

ALogP

HBA

HBD

84.7

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.63

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	6.63	6.63	234.4	1
U-87 MG CHEMBL614247	IC50	5.46	5.46	3500.0	1
A-431 CHEMBL614069	IC50	5.16	5.16	6900.0	1
NCI-H1975 CHEMBL614348	IC50	4.97	4.97	10700.0	1
Unchecked CHEMBL612545	IC50	4.89	4.89	13000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	234.4	nM	6.63	Inhibition of human EGFR cytoplasmic domain L858R/T790M mutant (669 to 1210 resi...	31869655
U-87 MG	IC50	=	3500.0	nM	5.46	Antiproliferative activity against human U-87MG cells harboring wild type EGFR a...	31869655
A-431	IC50	=	6900.0	nM	5.16	Antiproliferative activity against human A-431 cells harboring wild type EGFR as...	31869655
NCI-H1975	IC50	=	10700.0	nM	4.97	Antiproliferative activity against human NCI-H1975 cells expressing EGFR L858R/T...	31869655
Unchecked	IC50	=	13000.0	nM	4.89	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	3
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