Compound Detail

CHEMBL3092304

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C#CCNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3092304
Phase	Preclinical
Structure Type	MOL
InChI Key	IJIPMONKZNYTTI-AWEZNQCLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

455.9

MW (Da)

4.09

ALogP

HBA

HBD

97.4

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.63

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	6.63	6.53	232.0	2
A-431 CHEMBL614069	IC50	5.43	5.43	3734.0	1
NCI-H1975 CHEMBL614348	IC50	4.83	4.83	14800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	232.0	nM	6.63	Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expressio...	24183742
Epidermal growth factor receptor	IC50	=	374.0	nM	6.43	Inhibition of EGFR T790M/L858M double mutant (unknown origin) expressed in bacul...	24183742
A-431	IC50	=	3734.0	nM	5.43	Antiproliferative activity against human A431 cells after 72 hrs by SRB assay	24183742
NCI-H1975	IC50	=	14800.0	nM	4.83	Antiproliferative activity against human NCI-H1975 cells expressing EGFR T790M m...	24183742

PubMed	DOI	Target Context	# Activities
24183742	10.1016/j.bmc.2013.09.049	Epidermal growth factor receptor	2
24183742	10.1016/j.bmc.2013.09.049	NCI-H1975	1
24183742	10.1016/j.bmc.2013.09.049	A-431	1

Data from ChEMBL 36 via Core Engine