Compound Detail
CHEMBL397177
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C=CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c(C)cc(O)cc1C)NCC=C
Basic Information
| ChEMBL ID | CHEMBL397177 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ILJAICMRHMTKBM-ZQWQDMLBSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
718.9
MW (Da)
3.93
ALogP
6
HBA
6
HBD
155.7
PSA (Ų)
0.09
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 7.6
Ki 2 meas. best 8.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 8.34 | 8.34 | 4.6 | 1 |
| Mu-type opioid receptor CHEMBL4354 | Kd | 7.6 | 7.6 | 25.1 | 1 |
| Delta-type opioid receptor CHEMBL3222 | Kd | 7.15 | 7.15 | 70.8 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 6.66 | 6.66 | 217.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 4.6 | nM | 8.34 | Displacement of [3H]DAMGO from mu opioid receptor in rat brain P2 synaptosome | 17142049 |
| Mu-type opioid receptor | Kd | = | 25.12 | nM | 7.6 | Antagonist activity at mu opioid receptor in Hartley guinea pig intestine assess... | 17142049 |
| Delta-type opioid receptor | Kd | = | 70.79 | nM | 7.15 | Antagonist activity at delta opioid receptor in mouse vas deferens assessed as i... | 17142049 |
| Delta-type opioid receptor | Ki | = | 217.0 | nM | 6.66 | Displacement of [3H]deltorphin 2 from delta opioid receptor in rat brain P2 syna... | 17142049 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17142049 | 10.1016/j.bmc.2006.11.019 | Mu-type opioid receptor | 4 |
| 17142049 | 10.1016/j.bmc.2006.11.019 | Delta-type opioid receptor | 4 |
| 17142049 | 10.1016/j.bmc.2006.11.019 | Opioid receptors; mu & delta | 1 |
| 17142049 | 10.1016/j.bmc.2006.11.019 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine