Compound Detail

CHEMBL4792105

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Cc1cc(COCCN2CCCC2)nn1-c1ccc(Cl)c(Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4792105
Phase	Preclinical
Structure Type	MOL
InChI Key	DJAUBDXQDODCGO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

354.3

MW (Da)

4.10

ALogP

HBA

HBD

30.3

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 8.22

IC50 1 meas. best 5.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	8.22	8.22	6.0	1
Unchecked CHEMBL612545	Ki	7.57	7.57	27.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.29	5.29	5123.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sigma non-opioid intracellular receptor 1	Ki	=	6.0	nM	8.22	Displacement of [3H]-(+)-pentazocine from human sigma1 receptor expressed in HEK...	33237785
Unchecked	Ki	=	27.0	nM	7.57	Displacement of [3H]-DTG from sigma2 receptor in guinea pig brain membranes incu...	33237785
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	5123.0	nM	5.29	Inhibition of human ERG expressed in CHO cells by patch clamp assay	33237785

PubMed	DOI	Target Context	# Activities
33237785	10.1021/acs.jmedchem.0c01575	Sigma non-opioid intracellular receptor 1	1
33237785	10.1021/acs.jmedchem.0c01575	Unchecked	1
33237785	10.1021/acs.jmedchem.0c01575	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine