Compound Detail
CHEMBL3764234
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N[C@@H](Cc1ccc(O)cc1)C(=O)[C@H]1CCCCNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N2Cc3ccccc3C[C@H]2C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL3764234 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VGUHGLNGZHTTHJ-JVVMDBNWSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
627.7
MW (Da)
1.48
ALogP
8
HBA
6
HBD
174.1
PSA (Ų)
0.24
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.22
IC50 1 meas. best 6.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 6.22 | 6.22 | 600.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 6.17 | 6.17 | 677.8 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 6.0 | 6.0 | 991.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 600.0 | nM | 6.22 | Displacement of [3H]DPDPE from rat cortical DOR after 2.5 hrs by liquid scintill... | 26789491 |
| Mu-type opioid receptor | IC50 | = | 677.8 | nM | 6.17 | Agonist activity at human MOR expressed in CHO cells assessed as induction of me... | 26789491 |
| Mu-type opioid receptor | Ki | = | 991.0 | nM | 6.0 | Displacement of [3H]DAMGO from rat cortical MOR by liquid scintillation counting... | 26789491 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26789491 | 10.1021/acs.jmedchem.5b01899 | Mu-type opioid receptor | 2 |
| 26789491 | 10.1021/acs.jmedchem.5b01899 | Unchecked | 2 |
| 26789491 | 10.1021/acs.jmedchem.5b01899 | Delta-type opioid receptor | 1 |
| 26789491 | 10.1021/acs.jmedchem.5b01899 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine