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Compound Detail

CHEMBL326735

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C#CC(N)[C@@H]1C[C@@]1(C(=O)N(CC)CC)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL326735
Phase Preclinical
Structure Type MOL
InChI Key KVSRHZKOXHLCCI-XJIUDMAQSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

270.4
MW (Da)
1.77
ALogP
2
HBA
1
HBD
46.3
PSA (Ų)
0.83
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 C17H22N2O
MW 270.38
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.01

Activity Summary

IC50 2 meas. best 6.54
Ki 2 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 6.72 5.77 190.0 2
Glutamate NMDA receptor
CHEMBL1907608
 IC50 6.54 5.67 290.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 190.0 nM 6.72 Inhibition of Serotonin transporter in cerebral cortical synaptic membrane of ra... 9719604
Glutamate NMDA receptor IC50 = 290.0 nM 6.54 Inhibition of [3H]MK-801 binding to N-methyl-D-aspartate glutamate receptor of r... 9719604
Sodium-dependent serotonin transporter Ki = 15000.0 nM 4.82 Inhibition of Serotonin transporter in cerebral cortical synaptic membrane of ra... 9719604
Glutamate NMDA receptor IC50 = 16000.0 nM 4.8 Inhibition of [3H]MK-801 binding to N-methyl-D-aspartate glutamate receptor of r... 9719604

Literature References

PubMed DOI Target Context # Activities
9719604 10.1021/jm980238m Glutamate NMDA receptor 2
9719604 10.1021/jm980238m Sodium-dependent serotonin transporter 2
9719604 10.1021/jm980238m Glutamate receptor ionotropic, NMDA 1 1
9719604 10.1021/jm980238m Glutamate receptor ionotropic, kainate 1
9719604 10.1021/jm980238m Glutamate receptor ionotropic, AMPA 1
9719604 10.1021/jm980238m GABA-A receptor; anion channel 1
9719604 10.1021/jm980238m Muscarinic acetylcholine receptor M1 1
9719604 10.1021/jm980238m 5-hydroxytryptamine receptor 2C 1

Data from ChEMBL 36 via Core Engine