Compound Detail
CHEMBL5072449
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O=C(NCCCCN1CC[C@]2(c3cccc(O)c3)CCC[C@H]1[C@H]2O)c1cc2ccccc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL5072449 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VOALUBYHXLQXRI-WEWMWRJBSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
447.6
MW (Da)
3.94
ALogP
4
HBA
4
HBD
88.6
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 6.33 | 6.33 | 464.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 5.88 | 5.88 | 1310.0 | 1 |
| D(4) dopamine receptor CHEMBL219 | Ki | 5.42 | 5.42 | 3810.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 5.42 | 5.42 | 3810.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 464.0 | nM | 6.33 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell... | 34011153 |
| D(2) dopamine receptor | Ki | = | 1310.0 | nM | 5.88 | Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed... | 34011153 |
| D(3) dopamine receptor | Ki | = | 3810.0 | nM | 5.42 | Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed... | 34011153 |
| D(4) dopamine receptor | Ki | = | 3810.0 | nM | 5.42 | Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor expressed... | 34011153 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34011153 | 10.1021/acs.jmedchem.1c00611 | D(2) dopamine receptor | 1 |
| 34011153 | 10.1021/acs.jmedchem.1c00611 | Mu-type opioid receptor | 1 |
| 34011153 | 10.1021/acs.jmedchem.1c00611 | D(3) dopamine receptor | 1 |
| 34011153 | 10.1021/acs.jmedchem.1c00611 | D(4) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine