Compound Detail
CHEMBL4846243
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C/C=C1/CN2CC[C@@]34c5ccccc5N(C)[C@]35OC[C@@]4(C(=O)OC)[C@H]1C[C@H]25
Basic Information
| ChEMBL ID | CHEMBL4846243 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HAGBWVNSVWLTKY-ZFWLQQAWSA-N |
6
Targets
17
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
366.5
MW (Da)
2.31
ALogP
5
HBA
0
HBD
42.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 10 meas. best 6.48
IC50 5 meas. best 5.3
EC50 2 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 6.48 | 6.2775 | 330.0 | 4 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 5.65 | 5.625 | 2250.0 | 4 |
| Mu-type opioid receptor CHEMBL2858 | EC50 | 5.3 | 5.29 | 5011.9 | 2 |
| Mu-type opioid receptor CHEMBL2858 | IC50 | 5.3 | 5.29 | 5011.9 | 2 |
| Kappa-type opioid receptor CHEMBL4329 | IC50 | 5.2 | 5.195 | 6309.6 | 2 |
| Delta-type opioid receptor CHEMBL236 | Ki | 5.1 | 5.09 | 7943.3 | 2 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 4.02 | 4.02 | 95600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36827198 | 10.1021/acs.jmedchem.2c01707 | Mu-type opioid receptor | 11 |
| 33326237 | 10.1021/acs.jnatprod.0c01036 | Kappa-type opioid receptor | 7 |
| 33326237 | 10.1021/acs.jnatprod.0c01036 | Mu-type opioid receptor | 6 |
| 33326237 | 10.1021/acs.jnatprod.0c01036 | Mus musculus | 6 |
| 33326237 | 10.1021/acs.jnatprod.0c01036 | Delta-type opioid receptor | 4 |
| 33326237 | 10.1021/acs.jnatprod.0c01036 | D(1B) dopamine receptor | 2 |
| 36827198 | 10.1021/acs.jmedchem.2c01707 | Kappa-type opioid receptor | 2 |
| 33326237 | 10.1021/acs.jnatprod.0c01036 | Sodium-dependent serotonin transporter | 1 |
| 33326237 | 10.1021/acs.jnatprod.0c01036 | Histamine H3 receptor | 1 |
| 36827198 | 10.1021/acs.jmedchem.2c01707 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine