Compound Detail
CHEMBL127240
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Basic Information
| ChEMBL ID | CHEMBL127240 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YUVBUYRBSQWACN-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
350.5
MW (Da)
4.74
ALogP
2
HBA
0
HBD
23.6
PSA (Ų)
0.75
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.52
IC50 1 meas. best 5.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | IC50 | 5.65 | 5.65 | 2230.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 5.52 | 5.52 | 3000.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | IC50 | = | 2230.0 | nM | 5.65 | Binding affinity against human opioid receptor delta 1 using [125I]-[D-Ala2]-del... | 11052793 |
| Delta-type opioid receptor | Ki | = | 3000.0 | nM | 5.52 | In vitro radioligand binding assay, for inhibition of [3H]DADLE (Tyr-D-Ala-Gly-P... | 10639287 |
| Mu-type opioid receptor | Ki | = | 10000.0 | nM | 5.0 | In vitro radioligand binding assay, for inhibition of [3H]DAMGO (Tyr-D-Ala-Gly-(... | 10639287 |
| Kappa-type opioid receptor | Ki | = | 10000.0 | nM | 5.0 | In vitro radioligand binding assay, for inhibition of [3H]U-69593 binding to Opi... | 10639287 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10639287 | 10.1021/jm9903895 | Mu-type opioid receptor | 1 |
| 10639287 | 10.1021/jm9903895 | Delta-type opioid receptor | 1 |
| 10639287 | 10.1021/jm9903895 | Kappa-type opioid receptor | 1 |
| 10639287 | 10.1021/jm9903895 | Unchecked | 1 |
| 11052793 | 10.1021/jm000228x | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine