Compound Detail

CHEMBL3092307

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3092307
Phase	Preclinical
Structure Type	MOL
InChI Key	GSDAGRRLPOIIOT-KRWDZBQOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

517.0

MW (Da)

4.80

ALogP

HBA

HBD

100.6

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A-431 CHEMBL614069	IC50	6.6	6.6	249.0	1
Epidermal growth factor receptor CHEMBL203	IC50	6.44	6.045	365.0	2
NCI-H1975 CHEMBL614348	IC50	5.28	5.28	5200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A-431	IC50	=	249.0	nM	6.6	Antiproliferative activity against human A431 cells after 72 hrs by SRB assay	24183742
Epidermal growth factor receptor	IC50	=	365.0	nM	6.44	Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expressio...	24183742
Epidermal growth factor receptor	IC50	=	2235.0	nM	5.65	Inhibition of EGFR T790M/L858M double mutant (unknown origin) expressed in bacul...	24183742
NCI-H1975	IC50	=	5200.0	nM	5.28	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