Compound Detail
CHEMBL313820
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NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL313820 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RKLMJYJBGYXOFV-PEAQOHSKSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
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
IC50 3 meas. best 8.74
Ki 2 meas. best 9.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 9.48 | 8.325 | 0.3 | 2 |
| Mu-type opioid receptor CHEMBL270 | IC50 | 8.74 | 7.92 | 1.8 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.33 | nM | 9.48 | Binding affinity towards Opioid receptor mu 1 | 11133084 |
| Mu-type opioid receptor | IC50 | = | 1.8 | nM | 8.74 | Concentration required for inhibition of [3H]DAMGO binding to Opioid receptor mu... | 11133084 |
| Unchecked | IC50 | = | 45.0 | nM | 7.35 | Potency for inhibition of forskolin-stimulated cyclic AMP accumulation in SH-SY5... | 12036366 |
| Mu-type opioid receptor | Ki | = | 67.0 | nM | 7.17 | Binding affinity towards Opioid receptor mu 1 by displacing [3H]DAMGO in rat bra... | 12036366 |
| Mu-type opioid receptor | IC50 | = | 79.0 | nM | 7.1 | Inhibitory activity against [3H]DAMGO binding to Opioid receptor mu 1 in rat bra... | 12036366 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11133084 | 10.1016/s0960-894x(00)00562-x | Mu-type opioid receptor | 2 |
| 12036366 | 10.1021/jm011059z | Mu-type opioid receptor | 2 |
| 12036366 | 10.1021/jm011059z | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine