Compound Detail

CHEMBL4800530

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c1ccc(CCCCNC2Cc3ccccc3C2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4800530
Phase	Preclinical
Structure Type	MOL
InChI Key	LMIDDVCGMGMHLJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

265.4

MW (Da)

3.77

ALogP

HBA

HBD

12.0

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sigma non-opioid intracellular receptor 1 CHEMBL4153	Ki	7.51	7.51	31.0	1
Glutamate receptor ionotropic, NMDA 2B CHEMBL1904	Ki	7.18	7.18	66.0	1
Sigma intracellular receptor 2 CHEMBL4105864	Ki	6.82	6.82	150.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sigma non-opioid intracellular receptor 1	Ki	=	31.0	nM	7.51	Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in guinea pig cortex m...	32070917
Glutamate receptor ionotropic, NMDA 2B	Ki	=	66.0	nM	7.18	Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L(tk-) cell ...	32070917
Sigma intracellular receptor 2	Ki	=	150.0	nM	6.82	Displacement of [3H]DTG from sigma 2 receptor in rat liver membranes incubated f...	32070917

PubMed	DOI	Target Context	# Activities
32070917	10.1016/j.ejmech.2020.112138	Glutamate receptor ionotropic, NMDA 2B	1
32070917	10.1016/j.ejmech.2020.112138	Sigma non-opioid intracellular receptor 1	1
32070917	10.1016/j.ejmech.2020.112138	Sigma intracellular receptor 2	1

Data from ChEMBL 36 via Core Engine