Compound Detail

CHEMBL5591885

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C=CC(=O)Nc1cc(Nc2nccc(-c3csc4ccccc34)n2)c(OC)cc1N(C)CCN(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5591885
Phase	Preclinical
Structure Type	MOL
InChI Key	WWDDDOSRSGQRNL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

502.6

MW (Da)

5.23

ALogP

HBA

HBD

82.6

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 9.59

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	9.59	8.99	0.3	2
NCI-H1975 CHEMBL614348	IC50	8.7	8.7	2.0	1
PC-9 CHEMBL614102	IC50	8.4	8.4	4.0	1
NCI-H292 CHEMBL614733	IC50	5.36	5.36	4400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	0.26	nM	9.59	Inhibition of EGFR L858R/T790M mutant (unknown origin)	38879996
NCI-H1975	IC50	=	2.0	nM	8.7	Cytotoxicity against human NCI-H1975 cells assessed as reduction in cell viabili...	38879996
PC-9	IC50	=	4.0	nM	8.4	Cytotoxicity against human PC-9 cells assessed as reduction in cell viability in...	38879996
Epidermal growth factor receptor	IC50	=	4.11	nM	8.39	Inhibition of wild-type EGFR (unknown origin) using TK as substrate incubated fo...	38879996
NCI-H292	IC50	=	4400.0	nM	5.36	Cytotoxicity against human NCI-H292 cells assessed as reduction in cell viabilit...	38879996

PubMed	DOI	Target Context	# Activities
38879996	10.1016/j.bmc.2024.117796	Epidermal growth factor receptor	2
38879996	10.1016/j.bmc.2024.117796	NCI-H1975	1
38879996	10.1016/j.bmc.2024.117796	PC-9	1
38879996	10.1016/j.bmc.2024.117796	NCI-H292	1

Data from ChEMBL 36 via Core Engine