Compound Detail
CHEMBL180777
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NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL180777 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JZSLBNUKUIAYPN-LJWNLINESA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
586.7
MW (Da)
0.70
ALogP
7
HBA
6
HBD
179.9
PSA (Ų)
0.10
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.88
Ki 2 meas. best 8.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 8.03 | 8.03 | 9.3 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.03 | 8.03 | 9.3 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 6.88 | 6.88 | 132.0 | 1 |
| Mu-opioid receptor CHEMBL5430 | IC50 | 6.88 | 6.88 | 132.0 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 6.73 | 6.73 | 185.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 9.35 | nM | 8.03 | Mean value of binding constant for Opioid receptors assayed with [3H]DAMGO | 15780619 |
| Mu-type opioid receptor | Ki | = | 9.35 | nM | 8.03 | Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane | 18490168 |
| Mu-type opioid receptor | IC50 | = | 132.0 | nM | 6.88 | In vitro inhibitory concentration against Opioid receptor mu 1 was measured usin... | 15780619 |
| Mu-opioid receptor | IC50 | = | 132.0 | nM | 6.88 | Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibitio... | 18490168 |
| Delta-type opioid receptor | IC50 | = | 185.0 | nM | 6.73 | In vitro inhibitory concentration against Opioid receptor delta 1 was measured u... | 15780619 |
| Delta-type opioid receptor | IC50 | = | 185.0 | nM | 6.73 | Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhi... | 18490168 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15780619 | 10.1016/j.bmcl.2005.02.021 | Unchecked | 3 |
| 15780619 | 10.1016/j.bmcl.2005.02.021 | Mu-type opioid receptor | 3 |
| 15780619 | 10.1016/j.bmcl.2005.02.021 | Delta-type opioid receptor | 3 |
| 18490168 | 10.1016/j.bmc.2008.05.001 | Unchecked | 2 |
| 18490168 | 10.1016/j.bmc.2008.05.001 | Delta-type opioid receptor | 2 |
| 18490168 | 10.1016/j.bmc.2008.05.001 | Mu-opioid receptor | 1 |
| 18490168 | 10.1016/j.bmc.2008.05.001 | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine