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Compound Detail

CHEMBL333936

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O=C(c1cc2ccc(O)cc2[nH]1)N1CCC(Cc2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL333936
Phase Preclinical
Structure Type MOL
InChI Key ZFMWSHBMGFFJML-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
3.97
ALogP
2
HBA
2
HBD
56.3
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N2O2
MW 334.42
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.55

Activity Summary

IC50 8 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate [NMDA] receptor
CHEMBL2094124
 IC50 7.92 7.92 12.0 1
Glutamate receptor ionotropic, NMDA 2B
CHEMBL311
 IC50 7.92 7.8633 12.0 3
Glutamate NMDA receptor
CHEMBL1907608
 IC50 7.75 7.75 18.0 3
Glutamate NMDA receptor; GRIN1/GRIN2B
CHEMBL1907603
 IC50 7.7 7.7 20.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate [NMDA] receptor IC50 = 12.0 nM 7.92 Inhibition of [3H]Ro-256981 binding to N-methyl-D-aspartate glutamate receptor 14552795
Glutamate receptor ionotropic, NMDA 2B IC50 = 12.0 nM 7.92 Displacement of [3H]Ro25-6981 from NR2B NMDA receptor in rat forebrain membrane 16782335
Glutamate receptor ionotropic, NMDA 2B IC50 = 12.0 nM 7.92 Displacement of [3H]Ro 25,6981 from NR2B NMDA receptor in rat forebrain 17290978
Glutamate NMDA receptor IC50 = 18.0 nM 7.75 Inhibition of NMDA-evoked intracellular calcium increase in rat cortical cells 16213709
Glutamate NMDA receptor IC50 = 18.0 nM 7.75 Inhibition of NMDA-evoked increase in intracellular calcium ion in rat cortical ... 16782335
Glutamate receptor ionotropic, NMDA 2B IC50 = 18.0 nM 7.75 Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assess... 17290978
Glutamate NMDA receptor IC50 = 18.0 nM 7.75 Inhibition of NMDA receptor in rat cortical cells assessed as NMDA-evoked increa... 17074483
Glutamate NMDA receptor; GRIN1/GRIN2B IC50 = 20.0 nM 7.7 Inhibition of N-methyl-D-aspartate glutamate receptor-evoked increase of intrace... 14552795

Literature References

PubMed DOI Target Context # Activities
17290978 10.1021/jm060420k Glutamate receptor ionotropic, NMDA 2B 2
14552795 10.1016/s0960-894x(03)00708-x Glutamate [NMDA] receptor 1
14552795 10.1016/s0960-894x(03)00708-x Glutamate NMDA receptor; GRIN1/GRIN2B 1
16213709 10.1016/j.bmcl.2005.08.110 Glutamate NMDA receptor 1
16782335 10.1016/j.bmcl.2006.06.002 Glutamate receptor ionotropic, NMDA 2B 1
16782335 10.1016/j.bmcl.2006.06.002 Glutamate NMDA receptor 1
17290978 10.1021/jm060420k Mus musculus 1
17074483 10.1016/j.bmcl.2006.10.033 Glutamate NMDA receptor 1
17074483 10.1016/j.bmcl.2006.10.033 Unchecked 1

Data from ChEMBL 36 via Core Engine