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Compound Detail

CHEMBL3753409

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OC1CN(CCCCc2ccccc2)CCc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3753409
Phase Preclinical
Structure Type MOL
InChI Key CQLJUEWREOSTCY-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

295.4
MW (Da)
3.60
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.85
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25NO
MW 295.43
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.18

Activity Summary

Ki 6 meas. best 7.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate NMDA receptor; GRIN1/GRIN2B
CHEMBL1907603
 Ki 7.14 7.14 73.0 1
Unchecked
CHEMBL612545
 Ki 7.14 7.13 73.0 2
Sigma intracellular receptor 2
CHEMBL4105864
 Ki 7.12 7.12 76.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 6.17 6.17 676.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 6.17 6.17 676.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate NMDA receptor; GRIN1/GRIN2B Ki = 73.0 nM 7.14 Displacement of [3H]ifenprodil from recombinant human GluN1a/GluN2B expressed in... 26750254
Unchecked Ki = 73.0 nM 7.14 Displacement of [3H]-ifenprodil from recombinant human GluN1a/GluN2B expressed i... 29254894
Unchecked Ki = 76.0 nM 7.12 Binding affinity to sigma-2 receptor (unknown origin) by radioligand displacemen... 26750254
Sigma intracellular receptor 2 Ki = 76.0 nM 7.12 Displacement of [3H]-DTG from sigma 2 receptor in rat liver membranes after 120 ... 29254894
Sigma non-opioid intracellular receptor 1 Ki = 676.0 nM 6.17 Binding affinity to sigma-1 receptor (unknown origin) by radioligand displacemen... 26750254
Sigma non-opioid intracellular receptor 1 Ki = 676.0 nM 6.17 Displacement of [3H]-(+)-Pentazocine from sigma 1 receptor in guinea pig brain c... 29254894

Literature References

PubMed DOI Target Context # Activities
26750254 10.1016/j.bmcl.2015.12.067 Unchecked 3
29254894 10.1016/j.bmc.2017.12.010 Unchecked 2
26750254 10.1016/j.bmcl.2015.12.067 Sigma non-opioid intracellular receptor 1 1
26750254 10.1016/j.bmcl.2015.12.067 Glutamate NMDA receptor; GRIN1/GRIN2B 1
29254894 10.1016/j.bmc.2017.12.010 Sigma intracellular receptor 2 1
29254894 10.1016/j.bmc.2017.12.010 Sigma non-opioid intracellular receptor 1 1
28704758 10.1016/j.ejmech.2017.06.068 No relevant target 1

Data from ChEMBL 36 via Core Engine