Compound Detail
CHEMBL87983
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL87983 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BUPHBAAVPSQWDR-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
257.4
MW (Da)
3.20
ALogP
2
HBA
1
HBD
29.1
PSA (Ų)
0.90
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.26
IC50 1 meas. best 8.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 8.33 | 8.33 | 4.7 | 1 |
| Norepinephrine transporter CHEMBL304 | Ki | 8.26 | 8.26 | 5.5 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 7.72 | 7.72 | 19.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 4.7 | nM | 8.33 | Displacement of [125I]RTI-55 from dopamine transporter of rat brain membranes | 8691453 |
| Norepinephrine transporter | Ki | = | 5.5 | nM | 8.26 | Displacement of [3H]-nisoxatine from Norepinephrine transporter of rat forebrain... | 8691453 |
| Sodium-dependent serotonin transporter | Ki | = | 19.0 | nM | 7.72 | Displacement of [3H]paroxetine from Serotonin transporter of rat frontal cortex ... | 8691453 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8691453 | 10.1021/jm9600508 | Sodium-dependent serotonin transporter | 1 |
| 8691453 | 10.1021/jm9600508 | Sodium-dependent dopamine transporter | 1 |
| 8691453 | 10.1021/jm9600508 | Norepinephrine transporter | 1 |
| 8691453 | 10.1021/jm9600508 | Monoamine transporters; serotonin & dopamine | 1 |
| 8691453 | 10.1021/jm9600508 | Monoamine transporters; Norepinephrine & serotonin | 1 |
| 8691453 | 10.1021/jm9600508 | Monoamine transporters; Norepininephrine & dopamine | 1 |
Data from ChEMBL 36 via Core Engine