Compound Detail
CHEMBL430643
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NC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL430643 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMYOZLZPKMGKTP-ZBBOUCKSSA-N |
2
Targets
4
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
624.7
MW (Da)
2.06
ALogP
6
HBA
6
HBD
183.6
PSA (Ų)
0.13
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.0
IC50 1 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 8.0 | 7.55 | 10.0 | 2 |
| Mu-type opioid receptor CHEMBL270 | IC50 | 7.1 | 7.1 | 80.1 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 5.39 | 5.39 | 4112.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.07617 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 10.0 | nM | 8.0 | Displacement of [3H]DAMGO from rat cortex mu opioid receptor after 30 mins by li... | 25559207 |
| Mu-type opioid receptor | IC50 | = | 80.1 | nM | 7.1 | Inhibitory activity against [3H]DAMGO binding to Opioid receptor mu 1 in rat bra... | 12036366 |
| Mu-type opioid receptor | Ki | = | 79.0 | nM | 7.1 | Binding affinity towards Opioid receptor mu 1 by displacing [3H]DAMGO in rat bra... | 12036366 |
| Delta-type opioid receptor | Ki | = | 4112.0 | nM | 5.39 | Displacement of [3H]DPDPE from rat cortex delta opioid receptor after 2.5 hrs by... | 25559207 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12036366 | 10.1021/jm011059z | Mu-type opioid receptor | 2 |
| 25559207 | 10.1016/j.ejmech.2014.12.049 | Unchecked | 2 |
| 25559207 | 10.1016/j.ejmech.2014.12.049 | Mu-type opioid receptor | 1 |
| 25559207 | 10.1016/j.ejmech.2014.12.049 | Brain | 1 |
| 25559207 | 10.1016/j.ejmech.2014.12.049 | Delta-type opioid receptor | 1 |
| 25559207 | 10.1016/j.ejmech.2014.12.049 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine