Compound Detail
CHEMBL545000
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Basic Information
| ChEMBL ID | CHEMBL545000 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SLYPQAGXLIHTFZ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1193571 |
| Active Moiety | CHEMBL1193571 |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
269.3
MW (Da)
2.72
ALogP
3
HBA
2
HBD
43.7
PSA (Ų)
0.78
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.06
IC50 1 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(1A) dopamine receptor CHEMBL2056 | Ki | 8.06 | 8.06 | 8.8 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 6.2 | 6.2 | 630.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 5.72 | 5.72 | 1900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(1A) dopamine receptor | Ki | = | 8.8 | nM | 8.06 | The compound was evaluated for the dissociation constant for inhibiting the bind... | 1684995 |
| Rattus norvegicus | IC50 | = | 630.0 | nM | 6.2 | In vitro inhibition of dopamine stimulated production of [14C]-cAMP from [14C]-A... | 2878077 |
| D(2) dopamine receptor | Ki | = | 1900.0 | nM | 5.72 | The compound was evaluated for the binding affinity towards dopamine receptor D2... | 1684995 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2878077 | 10.1021/jm00161a029 | Rattus norvegicus | 4 |
| 1684995 | 10.1021/jm00116a004 | D(1A) dopamine receptor | 1 |
| 1684995 | 10.1021/jm00116a004 | D(2) dopamine receptor | 1 |
| 2878077 | 10.1021/jm00161a029 | Canis familiaris | 1 |
Data from ChEMBL 36 via Core Engine