Compound Detail

CHEMBL3763396

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CC1CCN(CCCCc2cccc3cc(OCCCCCCN4C(=O)c5ccc(N(C)C)cc5C4=O)ccc23)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3763396
Phase	Preclinical
Structure Type	MOL
InChI Key	RTSYUWSEYYHQLC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

569.8

MW (Da)

7.20

ALogP

HBA

HBD

53.1

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 10.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	10.52	10.52	0.0	1
Sigma non-opioid intracellular receptor 1 CHEMBL4153	Ki	8.28	8.28	5.2	1
Sigma intracellular receptor 2 CHEMBL4105907	Ki	7.75	7.75	17.9	1
Unchecked CHEMBL612545	Ki	7.34	7.34	45.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sigma non-opioid intracellular receptor 1	Ki	=	0.03	nM	10.52	Binding affinity to sigma 1 receptor (unknown origin) assessed as inhibition con...	36919956
Sigma non-opioid intracellular receptor 1	Ki	=	5.2	nM	8.28	Displacement of [3H]-pentazocine from sigma 1 receptor in guinea pig brain membr...	26717207
Sigma intracellular receptor 2	Ki	=	17.9	nM	7.75	Binding affinity to sigma 2 receptor (unknown origin) assessed as inhibition con...	36919956
Unchecked	Ki	=	45.6	nM	7.34	Displacement of [3H]-DTG from sigma 2 receptor in Wistar hannover rat liver memb...	26717207

PubMed	DOI	Target Context	# Activities
26717207	10.1016/j.ejmech.2015.12.014	Sigma non-opioid intracellular receptor 1	1
26717207	10.1016/j.ejmech.2015.12.014	Unchecked	1
36919956	10.1021/acs.jmedchem.2c01227	Sigma non-opioid intracellular receptor 1	1
36919956	10.1021/acs.jmedchem.2c01227	Sigma intracellular receptor 2	1

Data from ChEMBL 36 via Core Engine