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Compound Detail

CHEMBL119554

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

Basic Information

ChEMBL ID CHEMBL119554
Phase Preclinical
Structure Type MOL
InChI Key LFIMCYFWWBLEGS-XJIUDMAQSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

274.4
MW (Da)
2.55
ALogP
2
HBA
1
HBD
46.3
PSA (Ų)
0.87
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 C17H26N2O
MW 274.41
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.05

Activity Summary

IC50 6 meas. best 6.7
Ki 2 meas. best 4.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate NMDA receptor
CHEMBL1907608
 IC50 6.7 5.895 200.0 4
Glutamate receptor ionotropic, NMDA 2C
CHEMBL401
 IC50 5.66 4.975 2200.0 2
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 4.62 4.62 24000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate NMDA receptor IC50 = 200.0 nM 6.7 Inhibition of [3H]-MK-801 binding to NMDA receptor from rat cerebral cortical sy... 8941398
Glutamate NMDA receptor IC50 = 200.0 nM 6.7 Inhibition of [3H]MK-801 binding to N-methyl-D-aspartate glutamate receptor of r... 9719604
Glutamate receptor ionotropic, NMDA 2C IC50 = 2200.0 nM 5.66 Concentration required to inhibit of N-methyl-D-aspartic acid (NMDA) receptor pr... 8941398
Glutamate NMDA receptor IC50 = 8200.0 nM 5.09 Inhibition of [3H]-MK-801 binding to NMDA receptor from rat cerebral cortical sy... 8941398
Glutamate NMDA receptor IC50 = 8200.0 nM 5.09 Inhibition of [3H]MK-801 binding to N-methyl-D-aspartate glutamate receptor of r... 9719604
Sodium-dependent serotonin transporter Ki = 24000.0 nM 4.62 Inhibition of [3H]-paroxetine binding on serotonin transporter of rat cerebral c... 8941398
Sodium-dependent serotonin transporter Ki = 24000.0 nM 4.62 Inhibition of Serotonin transporter in cerebral cortical synaptic membrane of ra... 9719604
Glutamate receptor ionotropic, NMDA 2C IC50 = 51000.0 nM 4.29 Percentage inhibition of N-methyl-D-aspartic acid (NMDA) receptor produced by oo... 8941398

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