Compound Detail

CHEMBL2381508

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C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CC(=O)OCCCCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)CC4)cc3OC)ncc2Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2381508
Phase	Preclinical
Structure Type	MOL
InChI Key	CKOIOGZBUCBMQF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

835.3

MW (Da)

4.78

ALogP

HBA

HBD

214.5

PSA (Å²)

0.05

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 8.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	8.22	8.22	6.0	1
Epidermal growth factor receptor CHEMBL203	IC50	7.42	6.9667	38.0	3
NCI-H1975 CHEMBL614348	IC50	7.16	7.16	69.0	1
ADMET CHEMBL612558	IC50	5.59	5.485	2561.0	2
A-431 CHEMBL614069	IC50	5.39	5.39	4067.0	1
A549 CHEMBL392	IC50	4.76	4.76	17230.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	6.0	nM	8.22	Cytotoxicity against gefitinib-sensitive human HCC827 cells harboring EGFR E746_...	23668441
Epidermal growth factor receptor	IC50	=	38.0	nM	7.42	Inhibition of EGFR L858R/T790M double mutant (unknown origin) after 1.5 hrs by F...	23668441
NCI-H1975	IC50	=	69.0	nM	7.16	Cytotoxicity against gefitinib-resistant human NCI-H1975 cells harboring EGFR L8...	23668441
Epidermal growth factor receptor	IC50	=	174.0	nM	6.76	Inhibition of wild type EGFR (unknown origin) after 1.5 hrs by FRET-based Z'Lyte...	23668441
Epidermal growth factor receptor	IC50	=	189.0	nM	6.72	Inhibition of EGFR L858R mutant (unknown origin) after 1.5 hrs by FRET-based Z'L...	23668441
ADMET	IC50	=	2561.0	nM	5.59	Cytotoxicity against human BEAS2B cells harboring wild type EGFR assessed as gro...	23668441
A-431	IC50	=	4067.0	nM	5.39	Cytotoxicity against human A431 cells overexpressing wild type EGFR assessed as ...	23668441
ADMET	IC50	=	4153.0	nM	5.38	Cytotoxicity against human 16HBE14o- cells harboring wild type EGFR assessed as ...	23668441
A549	IC50	=	17230.0	nM	4.76	Cytotoxicity against human A549 cells harboring wild type EGFR and k-RAS mutatio...	23668441

PubMed	DOI	Target Context	# Activities
23668441	10.1021/jm400463q	ADMET	10
23668441	10.1021/jm400463q	Epidermal growth factor receptor	3
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