Compound Detail
CHEMBL505175
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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1
Basic Information
| ChEMBL ID | CHEMBL505175 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKMSQSCAHABXOM-DEGSFCBCSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
613.8
MW (Da)
2.06
ALogP
6
HBA
5
HBD
167.8
PSA (Ų)
0.21
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | IC50 | 10.46 | 10.46 | 0.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | IC50 | 6.39 | 6.39 | 407.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 515.0 | /M/s | - |
| T1/2 | 0.515 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 0.035 | nM | 10.46 | Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain membrane | 19435668 |
| Delta-type opioid receptor | IC50 | = | 407.0 | nM | 6.39 | Displacement of [3H][Ile5,6]deltorphin-2 from delta opioid receptor in Wistar ra... | 19435668 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19435668 | 10.1016/j.bmc.2009.04.046 | Mus musculus | 9 |
| 19435668 | 10.1016/j.bmc.2009.04.046 | Mu-type opioid receptor | 3 |
| 19435668 | 10.1016/j.bmc.2009.04.046 | Delta-type opioid receptor | 1 |
| 19435668 | 10.1016/j.bmc.2009.04.046 | Unchecked | 1 |
| 19435668 | 10.1016/j.bmc.2009.04.046 | Brain | 1 |
Data from ChEMBL 36 via Core Engine