Compound Detail
CHEMBL5280797
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C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1CC(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)C1
Basic Information
| ChEMBL ID | CHEMBL5280797 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IHOAJHDGKCNHMA-MMQQLJCSSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
476.6
MW (Da)
2.19
ALogP
6
HBA
3
HBD
116.6
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 5.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 5.86 | 5.74 | 1380.0 | 2 |
| D(2) dopamine receptor CHEMBL217 | Ki | 5.73 | 5.415 | 1870.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 1380.0 | nM | 5.86 | Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D3 receptor expressed ... | 34699207 |
| D(2) dopamine receptor | Ki | = | 1870.0 | nM | 5.73 | Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D2 receptor expressed ... | 34699207 |
| D(3) dopamine receptor | Ki | = | 2410.0 | nM | 5.62 | Displacement of [3H]-methylscopolamine from human dopamine D3 receptor expressed... | 34699207 |
| D(2) dopamine receptor | Ki | = | 7930.0 | nM | 5.1 | Displacement of [3H]-methylscopolamine from human dopamine D2 receptor expressed... | 34699207 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34699207 | 10.1021/acs.jmedchem.1c01433 | D(2) dopamine receptor | 2 |
| 34699207 | 10.1021/acs.jmedchem.1c01433 | D(3) dopamine receptor | 2 |
| 34699207 | 10.1021/acs.jmedchem.1c01433 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine