Compound Detail
CHEMBL114837
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Basic Information
| ChEMBL ID | CHEMBL114837 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPYAQAQBNFJLBD-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
572.4
MW (Da)
4.48
ALogP
5
HBA
0
HBD
66.9
PSA (Ų)
0.21
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 9.68 | 9.68 | 0.2 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 8.62 | 8.62 | 2.4 | 1 |
| Norepinephrine transporter CHEMBL304 | Ki | 6.72 | 6.72 | 190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 0.21 | nM | 9.68 | In vitro binding affinity of compound for Serotonin transporter with [3H]- parox... | - |
| Sodium-dependent dopamine transporter | Ki | = | 2.38 | nM | 8.62 | In vitro binding affinity of compound for Dopamine transporter with [3H]- GBR-12... | - |
| Norepinephrine transporter | Ki | = | 190.0 | nM | 6.72 | In vitro binding affinity of compound for Norepinephrine (NE) transporter with [... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00009-7 | Sodium-dependent serotonin transporter | 1 |
| - | 10.1016/S0960-894X(97)00009-7 | Sodium-dependent dopamine transporter | 1 |
| - | 10.1016/S0960-894X(97)00009-7 | Norepinephrine transporter | 1 |
| - | 10.1016/S0960-894X(97)00009-7 | Monoamine transporters; serotonin & dopamine | 1 |
Data from ChEMBL 36 via Core Engine