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Compound Detail

CHEMBL3357784

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COc1ccc2c(c1)CCC(NCCCc1ccccc1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3357784
Phase Preclinical
Structure Type MOL
InChI Key DCBAUCRPRDYNOG-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

309.4
MW (Da)
4.17
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.64
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 C21H27NO
MW 309.45
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.31

Activity Summary

Ki 7 meas. best 8.0
IC50 1 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, NMDA 2B
CHEMBL1904
 Ki 8.0 7.9867 10.0 3
Glutamate NMDA receptor; GRIN1/GRIN2B
CHEMBL1907603
 Ki 8.0 8.0 10.0 1
Unchecked
CHEMBL612545
 Ki 8.0 7.91 10.0 2
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 7.57 7.57 27.0 1
Unchecked
CHEMBL612545
 IC50 7.54 7.54 29.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, NMDA 2B Ki = 10.0 nM 8.0 Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L(tk-) cells... 25458498
Glutamate receptor ionotropic, NMDA 2B Ki = 10.0 nM 8.0 Displacement of [3H]ifenprodil from Glun2B receptor (unknown origin) expressed i... 26531150
Glutamate NMDA receptor; GRIN1/GRIN2B Ki = 10.0 nM 8.0 Displacement of [3H]-ifenprodil from GluN1a/GluN2B (unknown origin) expressed in... 30103189
Unchecked Ki = 10.0 nM 8.0 Displacement of [3H]ifenprodil from GluN1A/GluN2B (unknown origin) expressed in ... 31648876
Glutamate receptor ionotropic, NMDA 2B Ki = 11.0 nM 7.96 Displacement of [3H]-ifenprodil from GluN2B receptor (unknown origin) expressed ... 30108812
Unchecked Ki = 15.0 nM 7.82 Displacement of [3H]DTG from sigma2 receptor in rat liver membranes after 180 mi... 25458498
Sigma non-opioid intracellular receptor 1 Ki = 27.0 nM 7.57 Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain mem... 25458498
Unchecked IC50 = 29.0 nM 7.54 Cytoprotection against glutamate/glycine-induced cytotoxicity against mouse LTK ... 31648876

Literature References

PubMed DOI Target Context # Activities
25458498 10.1016/j.bmc.2014.10.004 Unchecked 2
31648876 10.1016/j.bmc.2019.115146 Unchecked 2
25458498 10.1016/j.bmc.2014.10.004 Sigma non-opioid intracellular receptor 1 1
25458498 10.1016/j.bmc.2014.10.004 Glutamate receptor ionotropic, NMDA 2B 1
26531150 10.1016/j.bmcl.2015.10.076 Glutamate receptor ionotropic, NMDA 2B 1
30108812 10.1039/C6MD00621C Glutamate receptor ionotropic, NMDA 2B 1
30103189 10.1016/j.ejmech.2018.08.003 Glutamate NMDA receptor; GRIN1/GRIN2B 1

Data from ChEMBL 36 via Core Engine