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Compound Detail

CHEMBL456206

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COc1ccc2[nH]cc(C(=O)CN3CCC(Cc4ccccc4)CC3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL456206
Phase Preclinical
Structure Type MOL
InChI Key ZILBUEHCEJYIFB-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

362.5
MW (Da)
4.31
ALogP
3
HBA
1
HBD
45.3
PSA (Ų)
0.66
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 C23H26N2O2
MW 362.47
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.78

Activity Summary

Ki 2 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.0 8.0 10.0 1
Glutamate receptor ionotropic, NMDA 2B
CHEMBL311
 Ki 5.78 5.78 1670.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 10.0 nM 8.0 Displacement of [3H]DTG from guinea pig brain sigma2 receptor after 120 mins by ... 24290063
Glutamate receptor ionotropic, NMDA 2B Ki = 1670.0 nM 5.78 Displacement of [3H]ifenprodil from Wistar rat cerebral cortex glutamate NMDA re... 24290063

Literature References

PubMed DOI Target Context # Activities
30523084 10.1126/science.aat9446 Plasmodium berghei 4
19157884 10.1016/j.bmc.2008.12.058 Mus musculus 2
22050212 10.1021/jm2008002 Mus musculus 2
24290063 10.1016/j.bmc.2013.11.014 Glutamate receptor ionotropic, NMDA 2B 2
24290063 10.1016/j.bmc.2013.11.014 Unchecked 2
30523084 10.1126/science.aat9446 HepG2-CD81 2
22050212 10.1021/jm2008002 Glutamate receptor ionotropic, NMDA 2B 1
24290063 10.1016/j.bmc.2013.11.014 Sigma non-opioid intracellular receptor 1 1

Data from ChEMBL 36 via Core Engine