Compound Detail

CHEMBL481418

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COc1ccc(C)cc1NC(=O)OC1CC2CCCC(C1)N2Cc1ccc(N(C)C)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL481418
Phase	Preclinical
Structure Type	MOL
InChI Key	LLKXKYKXJPUWCM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

437.6

MW (Da)

5.20

ALogP

HBA

HBD

54.0

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.59

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	8.59	8.59	2.6	2
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	5.84	5.84	1437.0	1
Sigma non-opioid intracellular receptor 1 CHEMBL4153	Ki	5.84	5.84	1436.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	2.58	nM	8.59	Displacement of [3H]RHM-1 from sigma 2-type opioid receptor in rat liver homogen...	19119012
Unchecked	Ki	=	2.6	nM	8.59	Binding affinity to sigma-2 opioid receptor (unknown origin)	23734634
Sigma non-opioid intracellular receptor 1	Ki	=	1436.5	nM	5.84	Displacement of [3H](+)-pentazocine from sigma 1-type opioid receptor in guinea ...	19119012
Sigma non-opioid intracellular receptor 1	Ki	=	1437.0	nM	5.84	Binding affinity to sigma-1 opioid receptor (unknown origin)	23734634

PubMed	DOI	Target Context	# Activities
27614411	10.1016/j.ejmech.2016.08.067	NON-PROTEIN TARGET	6
19119012	10.1016/j.bmc.2008.12.025	Unchecked	2
23734634	10.1021/jm301545c	Unchecked	2
19119012	10.1016/j.bmc.2008.12.025	Sigma non-opioid intracellular receptor 1	1
19119012	10.1016/j.bmc.2008.12.025	No relevant target	1
23734634	10.1021/jm301545c	Sigma non-opioid intracellular receptor 1	1

Data from ChEMBL 36 via Core Engine