Compound Detail
CHEMBL5077114
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CCOC(=O)/C=C1\[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2C[C@H]1C[C@@H]1CCNC(=O)c1cc2ccccc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL5077114 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SFNVUZGWWDUWJI-HDZLCOIDSA-N |
4
Targets
6
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
541.7
MW (Da)
5.32
ALogP
5
HBA
3
HBD
94.7
PSA (Ų)
0.25
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.87
EC50 1 meas. best 5.83
IC50 1 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 7.87 | 7.87 | 13.5 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 5.89 | 5.89 | 1290.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | EC50 | 5.83 | 5.83 | 1479.1 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 5.68 | 5.68 | 2089.3 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 5.54 | 5.54 | 2860.0 | 1 |
| D(4) dopamine receptor CHEMBL219 | Ki | 4.54 | 4.54 | 29200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 13.5 | nM | 7.87 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell... | 34011153 |
| D(3) dopamine receptor | Ki | = | 1290.0 | nM | 5.89 | Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed... | 34011153 |
| D(3) dopamine receptor | EC50 | = | 1479.11 | nM | 5.83 | Agonist activity at human dopamine D3 receptor expressed in HEK293T cells assess... | 34011153 |
| Mu-type opioid receptor | IC50 | = | 2089.3 | nM | 5.68 | Antagonist activity at human mu opioid receptor expressed in HEK293T cells asses... | 34011153 |
| D(2) dopamine receptor | Ki | = | 2860.0 | nM | 5.54 | Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed... | 34011153 |
| D(4) dopamine receptor | Ki | = | 29200.0 | nM | 4.54 | 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 | Mu-type opioid receptor | 8 |
| 34011153 | 10.1021/acs.jmedchem.1c00611 | D(3) dopamine receptor | 3 |
| 34011153 | 10.1021/acs.jmedchem.1c00611 | D(2) dopamine receptor | 1 |
| 34011153 | 10.1021/acs.jmedchem.1c00611 | D(4) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine