Compound Detail

CHEMBL2381506

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C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CC(=O)OCCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)CC4)cc3OC)ncc2Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2381506
Phase	Preclinical
Structure Type	MOL
InChI Key	ANVSBKWSKKMDIN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

807.2

MW (Da)

4.00

ALogP

HBA

HBD

214.5

PSA (Å²)

0.06

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 8.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	8.15	8.15	7.0	1
Epidermal growth factor receptor CHEMBL203	IC50	7.77	7.36	17.0	3
NCI-H1975 CHEMBL614348	IC50	7.2	7.2	63.0	1
A-431 CHEMBL614069	IC50	5.91	5.91	1232.0	1
ADMET CHEMBL612558	IC50	5.87	5.78	1349.0	2
A549 CHEMBL392	IC50	5.59	5.59	2562.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	7.0	nM	8.15	Cytotoxicity against gefitinib-sensitive human HCC827 cells harboring EGFR E746_...	23668441
Epidermal growth factor receptor	IC50	=	17.0	nM	7.77	Inhibition of EGFR L858R/T790M double mutant (unknown origin) after 1.5 hrs by F...	23668441
Epidermal growth factor receptor	IC50	=	59.0	nM	7.23	Inhibition of wild type EGFR (unknown origin) after 1.5 hrs by FRET-based Z'Lyte...	23668441
NCI-H1975	IC50	=	63.0	nM	7.2	Cytotoxicity against gefitinib-resistant human NCI-H1975 cells harboring EGFR L8...	23668441
Epidermal growth factor receptor	IC50	=	83.0	nM	7.08	Inhibition of EGFR L858R mutant (unknown origin) after 1.5 hrs by FRET-based Z'L...	23668441
A-431	IC50	=	1232.0	nM	5.91	Cytotoxicity against human A431 cells overexpressing wild type EGFR assessed as ...	23668441
ADMET	IC50	=	1349.0	nM	5.87	Cytotoxicity against human BEAS2B cells harboring wild type EGFR assessed as gro...	23668441
ADMET	IC50	=	2043.0	nM	5.69	Cytotoxicity against human 16HBE14o- cells harboring wild type EGFR assessed as ...	23668441
A549	IC50	=	2562.0	nM	5.59	Cytotoxicity against human A549 cells harboring wild type EGFR and k-RAS mutatio...	23668441

PubMed	DOI	Target Context	# Activities
23668441	10.1021/jm400463q	Epidermal growth factor receptor	3
23668441	10.1021/jm400463q	ADMET	2
23668441	10.1021/jm400463q	A-431	1
23668441	10.1021/jm400463q	A549	1
23668441	10.1021/jm400463q	NCI-H1975	1
23668441	10.1021/jm400463q	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine