Compound Detail

CHEMBL295786

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CN(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL295786
Phase	Preclinical
Structure Type	MOL
InChI Key	JFMVGTHZMQOEEU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

282.3

MW (Da)

2.39

ALogP

HBA

HBD

40.6

PSA (Å²)

0.81

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.09

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aryl hydrocarbon receptor CHEMBL3201	EC50	6.09	6.09	815.0	1
Nuclear receptor subfamily 1 group I member 2 CHEMBL3401	EC50	4.37	4.37	42903.0	1

Parameter	Value	Units	Species
Ka	7.07	-	Bos taurus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aryl hydrocarbon receptor	EC50	=	814.96	nM	6.09	PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response as...	-
Nuclear receptor subfamily 1 group I member 2	EC50	=	42903.0	nM	4.37	PUBCHEM_BIOASSAY: Luminescence-based counterscreen for activators of the Aryl Hy...	-

PubMed	DOI	Target Context	# Activities
3669016	10.1021/jm00394a025	Nucleic Acid	2
3669016	10.1021/jm00394a025	P388	2
6502597	10.1021/jm00378a026	Nucleic Acid	2
3669016	10.1021/jm00394a025	L1210	1
3669016	10.1021/jm00394a025	No relevant target	1
20382538	10.1016/j.bmc.2010.03.067	Plasmodium falciparum	1
20382538	10.1016/j.bmc.2010.03.067	ADMET	1
28666733	10.1016/j.bmcl.2017.06.035	Unchecked	1

Data from ChEMBL 36 via Core Engine