Compound Detail
CHEMBL129420
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Basic Information
| ChEMBL ID | CHEMBL129420 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XLADLHOGPMXYHT-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
402.5
MW (Da)
3.71
ALogP
4
HBA
1
HBD
48.5
PSA (Ų)
0.68
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.29
EC50 1 meas. best 8.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | IC50 | 9.29 | 9.29 | 0.5 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 8.44 | 8.44 | 3.6 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 6.2 | 6.2 | 632.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | IC50 | 5.15 | 5.15 | 7017.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | IC50 | = | 0.51 | nM | 9.29 | Binding affinity against human opioid receptor delta 1 using [125I]-[D-Ala2]-del... | 11052793 |
| Delta-type opioid receptor | EC50 | = | 3.6 | nM | 8.44 | Agonist potency was measured using GTP gamma-[35S] binding assay | 11052793 |
| Mu-type opioid receptor | IC50 | = | 632.0 | nM | 6.2 | Binding affinity against cloned human Opioid receptor mu 1 using [125I]FK33824 a... | 11052793 |
| Kappa-type opioid receptor | IC50 | = | 7017.0 | nM | 5.15 | Binding affinity against cloned human Opioid receptor kappa 1 using [125I]-D-Pro... | 11052793 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11052793 | 10.1021/jm000228x | Delta-type opioid receptor | 2 |
| 11052793 | 10.1021/jm000228x | Rattus norvegicus | 2 |
| 11052793 | 10.1021/jm000228x | Mu-type opioid receptor | 1 |
| 11052793 | 10.1021/jm000228x | Kappa-type opioid receptor | 1 |
| 11052793 | 10.1021/jm000228x | Opioid receptors; mu & delta | 1 |
| 11052793 | 10.1021/jm000228x | ADMET | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine