Compound Detail
CHEMBL44877
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Basic Information
| ChEMBL ID | CHEMBL44877 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWTDJIDABVMGQN-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
255.3
MW (Da)
2.53
ALogP
3
HBA
3
HBD
52.5
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.06
Kd 1 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| No relevant target CHEMBL2362975 | Kd | 9.7 | 9.7 | 0.2 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 5.06 | 5.06 | 8790.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 4.67 | 4.67 | 21490.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| No relevant target | Kd | = | 0.2 | nM | 9.7 | Dissociation constant was reported | 10937721 |
| D(2) dopamine receptor | Ki | = | 8790.0 | nM | 5.06 | The compound has been evaluated for its binding affinity towards Dopamine recept... | 10937721 |
| Sodium-dependent dopamine transporter | Ki | = | 21490.0 | nM | 4.67 | The compound has been evaluated for its binding affinity towards Dopamine transp... | 10937721 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10937721 | 10.1016/s0960-894x(00)00326-7 | D(1A) dopamine receptor | 1 |
| 10937721 | 10.1016/s0960-894x(00)00326-7 | D(2) dopamine receptor | 1 |
| 10937721 | 10.1016/s0960-894x(00)00326-7 | Sodium-dependent dopamine transporter | 1 |
| 10937721 | 10.1016/s0960-894x(00)00326-7 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine