Compound Detail
CHEMBL115730
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Basic Information
| ChEMBL ID | CHEMBL115730 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DZIVFTSZIVQCKX-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
405.6
MW (Da)
5.20
ALogP
3
HBA
0
HBD
26.8
PSA (Ų)
0.56
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 5.46
Ki 3 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL3222 | Ki | 7.92 | 7.92 | 11.9 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 5.92 | 5.92 | 1212.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 5.48 | 5.48 | 3284.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | Kd | 5.46 | 5.395 | 3500.0 | 2 |
| Kappa-type opioid receptor CHEMBL3952 | Kd | 5.43 | 5.43 | 3722.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 11.9 | nM | 7.92 | Binding affinity towards opioid Delta receptor using [3H]DADLE as radioligand | 10612597 |
| Mu-type opioid receptor | Ki | = | 1212.0 | nM | 5.92 | Binding affinity towards opioid Mu receptor using [3H]DAMGO as radioligand | 10612597 |
| Kappa-type opioid receptor | Ki | = | 3284.0 | nM | 5.48 | Binding affinity towards opioid kappa receptor using [3H]U-69593 as radioligand | 10612597 |
| Mu-type opioid receptor | Kd | = | 3500.0 | nM | 5.46 | Binding affinity against Mu opioid receptor using [35S]GTP-gamma-S, binding assa... | 10612597 |
| Kappa-type opioid receptor | Kd | = | 3722.0 | nM | 5.43 | Binding affinity against kappa opioid receptor using [35S]GTP-gamma-S, binding a... | 10612597 |
| Mu-type opioid receptor | Kd | = | 4667.0 | nM | 5.33 | Binding affinity against Mu opioid receptor using [35S]GTP-gamma-S, binding assa... | 10612597 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10612597 | 10.1016/s0960-894x(99)00613-7 | Mu-type opioid receptor | 5 |
| 10612597 | 10.1016/s0960-894x(99)00613-7 | Kappa-type opioid receptor | 3 |
| 10612597 | 10.1016/s0960-894x(99)00613-7 | Delta-type opioid receptor | 2 |
| 10612597 | 10.1016/s0960-894x(99)00613-7 | Opioid receptors; mu & delta | 1 |
Data from ChEMBL 36 via Core Engine