Compound Detail
CHEMBL2408012
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CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
Basic Information
| ChEMBL ID | CHEMBL2408012 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UAOWACOVBZWCJS-MXVPUGLGSA-N |
3
Targets
5
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
764.4
MW (Da)
5.65
ALogP
6
HBA
3
HBD
136.3
PSA (Ų)
0.18
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.17
Ki 2 meas. best 9.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 9.37 | 9.37 | 0.4 | 1 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 9.17 | 9.17 | 0.7 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | IC50 | 7.49 | 7.49 | 32.4 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 0.79 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 0.43 | nM | 9.37 | Displacement of [3H]DPDPE from human delta opioid receptor expressed in human/mo... | 24648867 |
| Delta-type opioid receptor | IC50 | = | 0.6761 | nM | 9.17 | Displacement of [3H]DPDPE from human delta opioid receptor expressed in human/mo... | 24648867 |
| Mu-type opioid receptor | Ki | = | 15.0 | nM | 7.82 | Displacement of [3H]DAMGO from rat mu opioid receptor expressed in human/mouse H... | 24648867 |
| Mu-type opioid receptor | IC50 | = | 32.36 | nM | 7.49 | Displacement of [3H]DAMGO from rat mu opioid receptor expressed in human/mouse H... | 24648867 |
| Mu-type opioid receptor | IC50 | = | 350.0 | nM | 6.46 | Agonist activity at mu opioid receptor in Hartley guinea pig ileum assessed as i... | 24648867 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24648867 | 10.1021/ml400115n | Delta-type opioid receptor | 4 |
| 24648867 | 10.1021/ml400115n | Mu-type opioid receptor | 3 |
| 24648867 | 10.1021/ml400115n | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine