Compound Detail
CHEMBL5082465
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCOC(=O)/C=C1\[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCCCNC(=O)c1cc2ccccc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL5082465 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PUTDAMBATXHKHN-RBQJHTGYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
515.6
MW (Da)
5.07
ALogP
5
HBA
3
HBD
94.7
PSA (Ų)
0.21
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.24
IC50 1 meas. best 5.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 7.24 | 7.24 | 57.2 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 5.53 | 5.53 | 2950.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 5.45 | 5.45 | 3548.1 | 1 |
| D(4) dopamine receptor CHEMBL219 | Ki | 4.86 | 4.86 | 13800.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 4.86 | 4.86 | 13700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 57.2 | nM | 7.24 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell... | 34011153 |
| D(2) dopamine receptor | Ki | = | 2950.0 | nM | 5.53 | Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed... | 34011153 |
| Mu-type opioid receptor | IC50 | = | 3548.13 | nM | 5.45 | Antagonist activity at human mu opioid receptor expressed in HEK293T cells asses... | 34011153 |
| D(3) dopamine receptor | Ki | = | 13700.0 | nM | 4.86 | Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed... | 34011153 |
| D(4) dopamine receptor | Ki | = | 13800.0 | nM | 4.86 | 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 | 4 |
| 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