Compound Detail
CHEMBL87841
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Basic Information
| ChEMBL ID | CHEMBL87841 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGYOTQXZXBRBNG-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
421.5
MW (Da)
5.31
ALogP
3
HBA
0
HBD
9.7
PSA (Ų)
0.49
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.88
IC50 1 meas. best 7.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 7.88 | 7.88 | 13.1 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 7.56 | 7.56 | 27.6 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 7.53 | 7.53 | 29.7 | 1 |
| Sigma 2 receptor CHEMBL613288 | Ki | 7.11 | 7.11 | 78.1 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 5.43 | 5.43 | 3730.0 | 1 |
| Norepinephrine transporter CHEMBL304 | Ki | 5.28 | 5.28 | 5210.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 13.1 | nM | 7.88 | Binding affinity against Sigma receptor type 1 was determined by the displacemen... | 12801223 |
| Sodium-dependent dopamine transporter | Ki | = | 27.6 | nM | 7.56 | Binding affinity against dopamine transporter was determined by the displacement... | 12801223 |
| Sodium-dependent dopamine transporter | IC50 | = | 29.7 | nM | 7.53 | Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat striatum | 15566284 |
| Sigma 2 receptor | Ki | = | 78.1 | nM | 7.11 | Binding affinity against Sigma receptor type 2 was determined by the displacemen... | 12801223 |
| Sodium-dependent serotonin transporter | Ki | = | 3730.0 | nM | 5.43 | Binding affinity against serotonin transporter by displacement of [3H]citalopram... | 12801223 |
| Norepinephrine transporter | Ki | = | 5210.0 | nM | 5.28 | Displacement of [3H]nisoxetine from rat brain norepinephrine transporter | 12801223 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12801223 | 10.1021/jm030008u | Sodium-dependent dopamine transporter | 1 |
| 12801223 | 10.1021/jm030008u | Sodium-dependent serotonin transporter | 1 |
| 12801223 | 10.1021/jm030008u | Norepinephrine transporter | 1 |
| 12801223 | 10.1021/jm030008u | Monoamine transporters; serotonin & dopamine | 1 |
| 12801223 | 10.1021/jm030008u | Monoamine transporters; Norepininephrine & dopamine | 1 |
| 12801223 | 10.1021/jm030008u | Sigma non-opioid intracellular receptor 1 | 1 |
| 12801223 | 10.1021/jm030008u | Sigma 2 receptor | 1 |
| 12801223 | 10.1021/jm030008u | Unchecked | 1 |
| 12801223 | 10.1021/jm030008u | No relevant target | 1 |
| 15566284 | 10.1021/jm049670w | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine