Compound Detail

CHEMBL3808628

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Clc1ccc(Nc2ncnc3ccccc23)c(Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3808628
Phase	Preclinical
Structure Type	MOL
InChI Key	FXATWCSGZUADBJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

290.1

MW (Da)

4.68

ALogP

HBA

HBD

37.8

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NCI-H1975 CHEMBL614348	IC50	5.15	5.15	7120.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.01	5.01	9860.0	1
HepG2 CHEMBL395	IC50	4.49	4.49	32510.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NCI-H1975	IC50	=	7120.0	nM	5.15	Antiproliferative activity against human NCI-H1975 cells over expressing EGFR af...	27118497
NON-PROTEIN TARGET	IC50	=	9860.0	nM	5.01	Antiproliferative activity against human SMMC7721 cells over expressing EGFR aft...	27118497
HepG2	IC50	=	32510.0	nM	4.49	Antiproliferative activity against human HepG2 cells over expressing EGFR after ...	27118497

PubMed	DOI	Target Context	# Activities
27118497	10.1016/j.bmcl.2016.04.032	NON-PROTEIN TARGET	1
27118497	10.1016/j.bmcl.2016.04.032	HepG2	1
27118497	10.1016/j.bmcl.2016.04.032	NCI-H1975	1
27654395	10.1016/j.ejmech.2016.09.029	Plasmodium falciparum	1
27654395	10.1016/j.ejmech.2016.09.029	NON-PROTEIN TARGET	1
27654395	10.1016/j.ejmech.2016.09.029	Unchecked	1

Data from ChEMBL 36 via Core Engine