Compound Detail
CHEMBL4065490
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Basic Information
| ChEMBL ID | CHEMBL4065490 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RBHBHDMQEQBLQT-LTCOOKNTSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
301.4
MW (Da)
2.22
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.86
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.62
EC50 1 meas. best 8.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 9.62 | 9.62 | 0.2 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 8.86 | 8.86 | 1.4 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 8.06 | 8.06 | 8.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.24 | nM | 9.62 | Displacement of [3H]-DAMGO from recombinant human MOR expressed in CHO cell memb... | 29053268 |
| Mu-type opioid receptor | EC50 | = | 1.37 | nM | 8.86 | Agonist activity at recombinant human MOR expressed in CHO cell membranes after ... | 29053268 |
| Kappa-type opioid receptor | Ki | = | 3.99 | nM | 8.4 | Displacement of [3H]-HS665 from recombinant human KOR expressed in CHO cell memb... | 29053268 |
| Delta-type opioid receptor | Ki | = | 8.64 | nM | 8.06 | Displacement of [3H]-diprenorphine from recombinant human DOR expressed in CHO c... | 29053268 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29053268 | 10.1021/acs.jmedchem.7b01363 | Mu-type opioid receptor | 5 |
| 29053268 | 10.1021/acs.jmedchem.7b01363 | Mus musculus | 4 |
| 29053268 | 10.1021/acs.jmedchem.7b01363 | Unchecked | 2 |
| 29053268 | 10.1021/acs.jmedchem.7b01363 | Delta-type opioid receptor | 1 |
| 29053268 | 10.1021/acs.jmedchem.7b01363 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine