Compound Detail

CHEMBL3353402

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C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CCN(C(=O)[C@@H](C)N)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3353402
Phase	Preclinical
Structure Type	MOL
InChI Key	WUPOJRLONGGROF-QGZVFWFLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

576.1

MW (Da)

3.32

ALogP

HBA

HBD

143.0

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NCI-H1975 CHEMBL614348	IC50	6.75	6.75	177.0	1
PC-9 CHEMBL614102	IC50	6.46	6.46	351.0	1
LoVo CHEMBL614721	IC50	5.05	5.05	9000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NCI-H1975	IC50	=	177.0	nM	6.75	Antiproliferative activity against human NCI-H1975 cells harboring EGFR L858R/T7...	38879996
PC-9	IC50	=	351.0	nM	6.46	Antiproliferative activity against human PC-9 cells harboring EGFR Del19 mutant ...	38879996
LoVo	IC50	=	9000.0	nM	5.05	Antiproliferative activity against human LoVo cells harboring wild-type EGFR ass...	38879996

PubMed	DOI	Target Context	# Activities
25271963	10.1021/jm500973a	Epidermal growth factor receptor	3
25271963	10.1021/jm500973a	No relevant target	1
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	LoVo	1

Data from ChEMBL 36 via Core Engine