Compound Detail
CHEMBL77001
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Basic Information
| ChEMBL ID | CHEMBL77001 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZXCCLWMAQYTFDD-IGKIAQTJSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
443.6
MW (Da)
3.62
ALogP
4
HBA
3
HBD
78.6
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.04
IC50 3 meas. best 9.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | IC50 | 9.39 | 9.39 | 0.4 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 9.19 | 9.19 | 0.7 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 9.04 | 9.04 | 0.9 | 1 |
| Kappa-type opioid receptor CHEMBL237 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 8.17 | 8.17 | 6.8 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 7.43 | 7.43 | 37.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | IC50 | = | 0.41 | nM | 9.39 | Binding affinity at cloned human delta-opioid receptor | 11448220 |
| Mu-type opioid receptor | IC50 | = | 0.65 | nM | 9.19 | Binding affinity at cloned human mu-opioid receptor | 11448220 |
| Delta-type opioid receptor | EC50 | = | 0.92 | nM | 9.04 | Agonist potency using GTP-gamma [35S]- binding assay for delta-opioid receptor | 11448220 |
| Kappa-type opioid receptor | IC50 | = | 1.5 | nM | 8.82 | Binding affinity at cloned human opioid receptor kappa 1 | 11448220 |
| Kappa-type opioid receptor | EC50 | = | 6.8 | nM | 8.17 | Agonist potency using GTP-gamma [35S]- binding assay for opioid receptor kappa 1 | 11448220 |
| Mu-type opioid receptor | EC50 | = | 37.1 | nM | 7.43 | Agonist potency using GTP-gamma [35S]- binding assay for mu-opioid receptor | 11448220 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11448220 | 10.1021/jm015532k | Delta-type opioid receptor | 3 |
| 11448220 | 10.1021/jm015532k | Mu-type opioid receptor | 3 |
| 11448220 | 10.1021/jm015532k | Kappa-type opioid receptor | 3 |
| 11448220 | 10.1021/jm015532k | Opioid receptors; mu & delta | 1 |
| 11448220 | 10.1021/jm015532k | Opioid receptors; delta & kappa | 1 |
Data from ChEMBL 36 via Core Engine