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Compound Detail

CHEMBL330958

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CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1C(C)N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL330958
Phase Preclinical
Structure Type MOL
InChI Key JZWQQSJMOZMVFS-OTZYVQGASA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

260.4
MW (Da)
2.16
ALogP
2
HBA
1
HBD
46.3
PSA (Ų)
0.88
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 C16H24N2O
MW 260.38
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.13

Activity Summary

IC50 5 meas. best 6.46
Ki 4 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 7.85 6.735 14.0 4
Glutamate NMDA receptor
CHEMBL1907608
 IC50 6.46 5.825 350.0 4
Glutamate receptor ionotropic, NMDA 2C
CHEMBL401
 IC50 5.64 5.64 2300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 14.0 nM 7.85 Inhibition of [3H]-paroxetine binding on serotonin transporter of rat cerebral c... 8941398
Sodium-dependent serotonin transporter Ki = 14.0 nM 7.85 Inhibition of Serotonin transporter in cerebral cortical synaptic membrane of ra... 9719604
Glutamate NMDA receptor IC50 = 350.0 nM 6.46 Inhibition of [3H]-MK-801 binding to NMDA receptor from rat cerebral cortical sy... 8941398
Glutamate NMDA receptor IC50 = 350.0 nM 6.46 Inhibition of [3H]MK-801 binding to N-methyl-D-aspartate glutamate receptor of r... 9719604
Glutamate receptor ionotropic, NMDA 2C IC50 = 2300.0 nM 5.64 Concentration required to inhibit of N-methyl-D-aspartic acid (NMDA) receptor pr... 8941398
Sodium-dependent serotonin transporter Ki = 2400.0 nM 5.62 Inhibition of [3H]-paroxetine binding on serotonin transporter of rat cerebral c... 8941398
Sodium-dependent serotonin transporter Ki = 2400.0 nM 5.62 Inhibition of Serotonin transporter in cerebral cortical synaptic membrane of ra... 9719604
Glutamate NMDA receptor IC50 = 6500.0 nM 5.19 Inhibition of [3H]-MK-801 binding to NMDA receptor from rat cerebral cortical sy... 8941398
Glutamate NMDA receptor IC50 = 6500.0 nM 5.19 Inhibition of [3H]MK-801 binding to N-methyl-D-aspartate glutamate receptor of r... 9719604

Literature References

PubMed DOI Target Context # Activities
8941398 10.1021/jm960495w Glutamate NMDA receptor 2
8941398 10.1021/jm960495w Glutamate receptor ionotropic, NMDA 2C 2
8941398 10.1021/jm960495w Sodium-dependent serotonin transporter 2
8941398 10.1021/jm960495w Unchecked 2
9719604 10.1021/jm980238m Glutamate NMDA receptor 2
9719604 10.1021/jm980238m Sodium-dependent serotonin transporter 2

Data from ChEMBL 36 via Core Engine