Compound Detail
CHEMBL5274609
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C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1CC[C@H]1CC[C@@H](NC(=O)c2cc3ccccc3[nH]2)CC1
Basic Information
| ChEMBL ID | CHEMBL5274609 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADDKZOUNFAZVBP-NVNZTLJMSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
461.6
MW (Da)
4.29
ALogP
5
HBA
3
HBD
96.3
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 7.51 | 7.51 | 31.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.96 | 6.96 | 110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 31.0 | nM | 7.51 | Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D3 receptor expressed ... | 34699207 |
| D(2) dopamine receptor | Ki | = | 110.0 | nM | 6.96 | Displacement of [3H]-(R)-(+)7-OH-DPAT 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 | 1 |
Data from ChEMBL 36 via Core Engine