Compound Detail
CHEMBL1927273
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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
Basic Information
| ChEMBL ID | CHEMBL1927273 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | ZJRQWEBNNKHXLE-UCWKTGAJSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
677.8
MW (Da)
-0.26
ALogP
8
HBA
7
HBD
226.1
PSA (Ų)
0.21
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | IC50 | 8.25 | 8.25 | 5.6 | 1 |
| Delta-type opioid receptor CHEMBL269 | IC50 | 6.88 | 6.88 | 132.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 16.67 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 5.6 | nM | 8.25 | Displacement of [3H]DAMGO from Wistar rat mu opioid receptor by liquid scintilla... | 22047797 |
| Delta-type opioid receptor | IC50 | = | 132.0 | nM | 6.88 | Displacement of [3H][Ile5,6]deltorphin 2 from delta opioid receptor in Wistar ra... | 22047797 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22047797 | 10.1016/j.bmc.2011.10.040 | Mus musculus | 8 |
| 22047797 | 10.1016/j.bmc.2011.10.040 | Brain | 2 |
| 22047797 | 10.1016/j.bmc.2011.10.040 | Mu-type opioid receptor | 1 |
| 22047797 | 10.1016/j.bmc.2011.10.040 | Delta-type opioid receptor | 1 |
| 22047797 | 10.1016/j.bmc.2011.10.040 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine