Compound Detail
CHEMBL298285
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Basic Information
| ChEMBL ID | CHEMBL298285 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GGGSEBXTKMTNBW-UHFFFAOYSA-N |
5
Targets
5
Activities
3
Assay Types
0
PK Parameters
7
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 6.19
EC50 1 meas. best 6.1
Kd 1 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| No relevant target CHEMBL2362975 | Kd | 8.3 | 8.3 | 5.0 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 6.19 | 6.19 | 640.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL5414 | EC50 | 6.1 | 6.1 | 800.0 | 1 |
| D(1A) dopamine receptor CHEMBL265 | Ki | 5.03 | 5.03 | 9270.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 4.24 | 4.24 | 57550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| No relevant target | Kd | = | 5.0 | nM | 8.3 | Dissociation constant was reported | 10937721 |
| D(2) dopamine receptor | Ki | = | 640.0 | nM | 6.19 | The compound has been evaluated for its binding affinity towards Dopamine recept... | 10937721 |
| Beta-2 adrenergic receptor | EC50 | = | 800.0 | nM | 6.1 | Agonist activity at beta2 adrenergic receptor in guinea pig tracheal smooth musc... | 31625751 |
| D(1A) dopamine receptor | Ki | = | 9270.0 | nM | 5.03 | The compound has been evaluated for its binding affinity towards Dopamine recept... | 10937721 |
| Sodium-dependent dopamine transporter | Ki | = | 57550.0 | nM | 4.24 | The compound has been evaluated for its binding affinity towards Dopamine transp... | 10937721 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31625751 | 10.1021/acs.jnatprod.9b00418 | Beta-2 adrenergic receptor | 3 |
| 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 |
| 31625751 | 10.1021/acs.jnatprod.9b00418 | Beta-1 adrenergic receptor | 1 |
| 31625751 | 10.1021/acs.jnatprod.9b00418 | Alpha-1B adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine