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Compound Detail

CHEMBL20377

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CN(CCc1ccc(Cl)c(Cl)c1)CCN1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL20377
Phase Preclinical
Structure Type MOL
InChI Key ASGIQUHBAVIOTI-UHFFFAOYSA-N
4
Targets
18
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

301.3
MW (Da)
3.56
ALogP
2
HBA
0
HBD
6.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H22Cl2N2
MW 301.26
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -1.51

Activity Summary

Ki 18 meas. best 9.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 9.47 8.964 0.3 10
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 9.47 9.47 0.3 1
Sigma 2 receptor
CHEMBL613288
 Ki 9.47 8.368 0.3 5
D(2) dopamine receptor
CHEMBL339
 Ki 5.95 5.95 1112.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 0.34 nM 9.47 Displacement of [3H]-(+) -3PPP from sigma receptor in guinea pig brain membranes 1310114
Sigma non-opioid intracellular receptor 1 Ki = 0.34 nM 9.47 Tested for its binding affinity towards sigma-1 site in rat brain, using [3H](+)... 8057277
Sigma non-opioid intracellular receptor 1 Ki = 0.34 nM 9.47 Binding affinity against [3H]-3-PPP labelled sigma sites 8164264
Sigma 2 receptor Ki = 0.34 nM 9.47 The Binding affinity was evaluated against sigma-2 binding site in rat liver usi... 8496936
Sigma non-opioid intracellular receptor 1 Ki = 0.34 nM 9.47 Binding affinity against sigma receptor from guinea pig brain, using [3H](+)-3-P... 1319493
Sigma non-opioid intracellular receptor 1 Ki = 0.7 nM 9.15 Inhibition Constant for 4-[125I]-IPBS binding to sigma 1 receptor in guinea pig ... 9651150
Sigma non-opioid intracellular receptor 1 Ki = 2.0 nM 8.7 Binding affinity towards Sigma-1 receptor 12639573
Sigma non-opioid intracellular receptor 1 Ki = 2.1 nM 8.68 Ability to displace [3H](+)-pentazocine at sigma receptor in guinea pig brain me... 8360875
Sigma non-opioid intracellular receptor 1 Ki = 2.1 nM 8.68 Binding affinity was evaluated against sigma-1 binding site in guinea pig, using... 8496936
Sigma non-opioid intracellular receptor 1 Ki = 2.1 nM 8.68 Binding affinity towards sigma 1 receptor was determined in guinea pig brain mem... 8295220
Sigma non-opioid intracellular receptor 1 Ki = 2.1 nM 8.68 Binding affinity for sigma receptor using [3H](+)-pentazocine in guinea pig brai... 1447735
Sigma non-opioid intracellular receptor 1 Ki = 2.2 nM 8.66 Compound was tested for its binding affinity against sigma 1 opioid receptor usi... 10636233
Sigma 2 receptor Ki = 8.0 nM 8.1 Binding affinity towards Sigma-2 receptor 12639573
Sigma 2 receptor Ki = 8.1 nM 8.09 Binding affinity against sigma 2 opioid receptor using 3[H]-DTG in the presence ... 10636233
Sigma 2 receptor Ki = 8.1 nM 8.09 Binding affinity towards sigma 2 receptor was determined in rat liver membrane u... 8295220
Sigma 2 receptor Ki = 8.1 nM 8.09 Binding affinity was evaluated against sigma-2 binding site in rat liver using [... 8496936
D(2) dopamine receptor Ki = 1112.0 nM 5.95 Binding affinity against Dopamine receptor D2 from rat brain, using [3H](-)-sulp... 1319493
D(2) dopamine receptor Ki = 1112.0 nM 5.95 Ability to displace [3H]sulpiride from dopamine receptor D2 in rat brain 1310114

Literature References

PubMed DOI Target Context # Activities
8295220 10.1021/jm00028a016 Sigma non-opioid intracellular receptor 1 2
8496936 10.1021/jm00057a006 Sigma non-opioid intracellular receptor 1 2
8496936 10.1021/jm00057a006 Sigma 2 receptor 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
10636233 10.1016/s0960-894x(99)00590-9 Sigma non-opioid intracellular receptor 1 2
1319493 10.1021/jm00090a012 D(2) dopamine receptor 1
12639573 10.1016/s0960-894x(02)01034-x Sigma non-opioid intracellular receptor 1 1
12639573 10.1016/s0960-894x(02)01034-x Sigma 2 receptor 1
12639573 10.1016/s0960-894x(02)01034-x Mus musculus 1
1447735 10.1021/jm00101a011 Sigma non-opioid intracellular receptor 1 1
1319493 10.1021/jm00090a012 Glutamate receptor ionotropic, NMDA 2C 1
8295220 10.1021/jm00028a016 Sigma 2 receptor 1
9651150 10.1021/jm9800447 Sigma non-opioid intracellular receptor 1 1
1310114 10.1021/jm00079a004 Sigma non-opioid intracellular receptor 1 1
1310114 10.1021/jm00079a004 Kappa-type opioid receptor 1
1310114 10.1021/jm00079a004 Glutamate [NMDA] receptor 1
1310114 10.1021/jm00079a004 D(2) dopamine receptor 1
8057277 10.1021/jm00041a006 Sigma non-opioid intracellular receptor 1 1
1319493 10.1021/jm00090a012 Kappa-type opioid receptor 1
1319493 10.1021/jm00090a012 Sigma non-opioid intracellular receptor 1 1

Data from ChEMBL 36 via Core Engine