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Compound Detail

CHEMBL18618

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c1ccc2sc(C3(N4CCCC4)CCCCC3)cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL18618
Phase Preclinical
Structure Type MOL
InChI Key NDVZYCXZMVQYBS-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

285.5
MW (Da)
5.16
ALogP
2
HBA
0
HBD
3.2
PSA (Ų)
0.74
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23NS
MW 285.46
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.46

Activity Summary

IC50 6 meas. best 8.17
Ki 1 meas. best 6.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 8.17 7.256 6.7 5
Rattus norvegicus
CHEMBL376
 IC50 7.96 7.96 11.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 6.78 6.78 168.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 6.7 nM 8.17 Displacement of [3H]BTCP (1-[1-(2-benxo[b]thienyl)cyclohexyl]piperidine) from ra... 8098066
Rattus norvegicus IC50 = 11.0 nM 7.96 Compound is evaluated for [3H]dopamine uptake inhibition in rat forebrain 8098066
Sodium-dependent dopamine transporter IC50 = 12.0 nM 7.92 Inhibition of [3H]cocaine binding to rat forebrain dopamine receptor 8098066
Sodium-dependent dopamine transporter IC50 = 78.0 nM 7.11 Tested for inhibition of radioligand [3H]dopamine (DA) uptake in rat synaptosome... 8258830
Sodium-dependent dopamine transporter IC50 = 123.0 nM 6.91 Tested for radioligand [3H]BTCP displacement from dopamine transporter in rat fo... 8258830
Sigma non-opioid intracellular receptor 1 Ki = 168.0 nM 6.78 Inhibition of [3H](+)-pentazocine binding to sigma receptor of guinea pig brain ... 8098066
Sodium-dependent dopamine transporter IC50 = 684.0 nM 6.17 Tested for radioligand [3H]cocaine displacement from dopamine transporter in rat... 8258830

Literature References

PubMed DOI Target Context # Activities
8258830 10.1021/jm00077a011 Sodium-dependent dopamine transporter 5
8098066 10.1021/jm00061a009 Sodium-dependent dopamine transporter 2
8258830 10.1021/jm00077a011 Glutamate NMDA receptor 1
8098066 10.1021/jm00061a009 Rattus norvegicus 1
8098066 10.1021/jm00061a009 Unchecked 1
8098066 10.1021/jm00061a009 Glutamate NMDA receptor 1
8098066 10.1021/jm00061a009 Sigma non-opioid intracellular receptor 1 1

Data from ChEMBL 36 via Core Engine