Compound Detail
CHEMBL4755734
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CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NCC(=O)O)CC[C@@]3(O)[C@H]1C5
Basic Information
| ChEMBL ID | CHEMBL4755734 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JITPSJUABLLMAD-GCQGFVAMSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
360.4
MW (Da)
0.22
ALogP
6
HBA
4
HBD
102.3
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.42
Ki 3 meas. best 9.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 9.08 | 9.08 | 0.8 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 8.42 | 8.42 | 3.8 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 8.11 | 8.11 | 7.9 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 8.1 | 8.1 | 7.9 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 7.35 | 7.35 | 44.8 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 6.44 | 6.44 | 361.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.83 | nM | 9.08 | Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes incubat... | 30571123 |
| Mu-type opioid receptor | EC50 | = | 3.78 | nM | 8.42 | Agonist activity at human MOR expressed in CHO cell membranes incubated for 60 m... | 30571123 |
| Delta-type opioid receptor | Ki | = | 7.86 | nM | 8.11 | Displacement of [3H][Ile5,6]deltorphin II from delta opioid receptor in rat brai... | 30571123 |
| Delta-type opioid receptor | EC50 | = | 7.92 | nM | 8.1 | Agonist activity at human DOR expressed in CHO cell membranes incubated for 60 m... | 30571123 |
| Kappa-type opioid receptor | Ki | = | 44.8 | nM | 7.35 | Displacement of [3H]U69,593 from kappa opioid receptor in guinea-pig brain membr... | 30571123 |
| Kappa-type opioid receptor | EC50 | = | 361.0 | nM | 6.44 | Agonist activity at human KOR expressed in CHO cell membranes incubated for 60 m... | 30571123 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30571123 | 10.1021/acs.jmedchem.8b01327 | Delta-type opioid receptor | 4 |
| 30571123 | 10.1021/acs.jmedchem.8b01327 | Mu-type opioid receptor | 3 |
| 30571123 | 10.1021/acs.jmedchem.8b01327 | Kappa-type opioid receptor | 3 |
| 30571123 | 10.1021/acs.jmedchem.8b01327 | Unchecked | 2 |
| 30571123 | 10.1021/acs.jmedchem.8b01327 | Mus musculus | 2 |
Data from ChEMBL 36 via Core Engine