Compound Detail

CHEMBL73824

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CN1CCN(CCc2ccc(Cl)c(Cl)c2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL73824
Phase	Preclinical
Structure Type	MOL
InChI Key	SUIZRDJCBVPASY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

273.2

MW (Da)

2.78

ALogP

HBA

HBD

6.5

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 9 meas. best 8.2

EC50 1 meas. best 4.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	8.2	8.12	6.3	2
Sigma non-opioid intracellular receptor 1 CHEMBL3602	Ki	7.85	7.85	14.0	1
Sigma non-opioid intracellular receptor 1 CHEMBL4153	Ki	7.85	7.1	14.0	2
Glutamate receptor ionotropic, NMDA 2B CHEMBL3442	Ki	7.31	7.31	49.0	1
Sigma intracellular receptor 2 CHEMBL4105864	Ki	6.69	6.69	204.0	2
Unchecked CHEMBL612545	Ki	6.5	6.5	318.4	1
MCF7 CHEMBL387	EC50	4.16	4.16	70000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sigma non-opioid intracellular receptor 1	Ki	=	6.3	nM	8.2	Displacement of [3H](+)pentazocine from human sigma 1 receptor transfected in HE...	22784008
Sigma non-opioid intracellular receptor 1	Ki	=	9.2	nM	8.04	Ability to displace [3H](+)-pentazocine at sigma receptor in guinea pig brain me...	8360875
Sigma non-opioid intracellular receptor 1	Ki	=	14.0	nM	7.85	Displacement of [3H]-(+)-pentazocine from Dunkin-Hartley guinea pig brain cortex...	35016113
Sigma non-opioid intracellular receptor 1	Ki	=	14.0	nM	7.85	Displacement of [3H]-(+)-pentazocine from rat liver homogenate S1R incubated for...	37535861
Glutamate receptor ionotropic, NMDA 2B	Ki	=	49.0	nM	7.31	Displacement of [3H]ifenprodil from GluN2B in mouse LTK cells assessed as inhibi...	36946301
Sigma intracellular receptor 2	Ki	=	204.0	nM	6.69	Displacement of [3H]-DTG from Sprague-Dawley rat liver Sigma 2 receptor incubate...	35016113
Sigma intracellular receptor 2	Ki	=	204.0	nM	6.69	Displacement of [3H]-(+)-DTG from rat liver homogenate S2R incubated for 120 min...	37535861
Unchecked	Ki	=	318.4	nM	6.5	Displacement of [3H]di-o-tolylguanidine from sigma 2 receptor in guinea pig brai...	22784008
Sigma non-opioid intracellular receptor 1	Ki	=	449.0	nM	6.35	Displacement of [3H]-(+)-pentazocine from guinea pig brain membrane sigma 1 rece...	36946301
MCF7	EC50	=	70000.0	nM	4.16	Antiproliferative activity against human MCF7 cells transfected with human sigma...	23415062

PubMed	DOI	Target Context	# Activities
23415062	10.1016/j.bmc.2013.01.034	MCF7	2
30350997	10.1021/acs.jmedchem.8b01183	Mus musculus	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
35016113	10.1016/j.ejmech.2021.114091	Mus musculus	2
37535861	10.1021/acs.jmedchem.3c00959	Sigma non-opioid intracellular receptor 1	2
8360875	10.1021/jm00068a007	Sigma non-opioid intracellular receptor 1	1
22784008	10.1021/jm3007323	Unchecked	1
22784008	10.1021/jm3007323	Sigma non-opioid intracellular receptor 1	1
31129453	10.1016/j.ejmech.2019.05.034	Mus musculus	1
35016113	10.1016/j.ejmech.2021.114091	Sigma intracellular receptor 2	1
35016113	10.1016/j.ejmech.2021.114091	Sigma non-opioid intracellular receptor 1	1
37535861	10.1021/acs.jmedchem.3c00959	Sigma intracellular receptor 2	1
37535861	10.1021/acs.jmedchem.3c00959	Mus musculus	1
37731701	10.1039/d3md00291h	Unchecked	1
36946301	10.1021/acs.jmedchem.2c02081	Sigma non-opioid intracellular receptor 1	1
36946301	10.1021/acs.jmedchem.2c02081	Glutamate receptor ionotropic, NMDA 2B	1

Data from ChEMBL 36 via Core Engine