Compound Detail
CHEMBL541559
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Basic Information
| ChEMBL ID | CHEMBL541559 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NYAMJPQXUKPMIX-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1190761 |
| Active Moiety | CHEMBL1190761 |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
334.2
MW (Da)
3.14
ALogP
3
HBA
3
HBD
52.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.92
EC50 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(1A) dopamine receptor CHEMBL2056 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 7.41 | 6.555 | 39.0 | 2 |
| Rattus norvegicus CHEMBL376 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(1A) dopamine receptor | Ki | = | 12.0 | nM | 7.92 | The compound was evaluated for the dissociation constant for inhibiting the bind... | 1684995 |
| D(2) dopamine receptor | Ki | = | 39.0 | nM | 7.41 | The compound was evaluated for the binding affinity towards Dopamine receptor D2... | 1684995 |
| Rattus norvegicus | EC50 | = | 100.0 | nM | 7.0 | In vitro dose stimulating D-1 adenylate cyclase in rat caudate nuclei | 2878077 |
| D(2) dopamine receptor | Ki | = | 2000.0 | nM | 5.7 | The compound was evaluated for the binding affinity towards Dopamine receptor D2... | 1684995 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2878077 | 10.1021/jm00161a029 | Canis familiaris | 5 |
| 2878077 | 10.1021/jm00161a029 | Rattus norvegicus | 3 |
| 1684995 | 10.1021/jm00116a004 | D(2) dopamine receptor | 2 |
| 1684995 | 10.1021/jm00116a004 | D(1A) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine