Compound Detail
CHEMBL4528479
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CCCN1CCO[C@@H]2c3cc(OCCCCNC(=O)c4cc5cccnc5[nH]4)ccc3OC[C@H]21
Basic Information
| ChEMBL ID | CHEMBL4528479 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ODGRZYYSJPOCQE-ISKFKSNPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
464.6
MW (Da)
3.70
ALogP
6
HBA
2
HBD
88.7
PSA (Ų)
0.47
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 5.06 | 5.06 | 8660.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 4.57 | 4.57 | 27000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 8660.0 | nM | 5.06 | Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D3 receptor expres... | 31257877 |
| D(2) dopamine receptor | Ki | = | 27000.0 | nM | 4.57 | Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D2L receptor expre... | 31257877 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31257877 | 10.1021/acs.jmedchem.9b00702 | Unchecked | 2 |
| 31257877 | 10.1021/acs.jmedchem.9b00702 | D(2) dopamine receptor | 1 |
| 31257877 | 10.1021/acs.jmedchem.9b00702 | D(3) dopamine receptor | 1 |
| 31257877 | 10.1021/acs.jmedchem.9b00702 | D(4) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine