Compound Detail
CHEMBL421520
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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C/N=C(/S)NC(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL421520 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ILZHUXOVLLTBFC-REWPJTCUSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
468.7
MW (Da)
3.51
ALogP
4
HBA
4
HBD
91.0
PSA (Ų)
0.31
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.66
EC50 2 meas. best 9.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | IC50 | 9.66 | 9.66 | 0.2 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 9.49 | 9.49 | 0.3 | 1 |
| Kappa-type opioid receptor CHEMBL237 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 7.61 | 7.61 | 24.3 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | IC50 | = | 0.22 | nM | 9.66 | Binding affinity at cloned human delta-opioid receptor | 11448220 |
| Delta-type opioid receptor | EC50 | = | 0.32 | nM | 9.49 | Agonist potency using GTP-gamma [35S]- binding assay for delta-opioid receptor | 11448220 |
| Kappa-type opioid receptor | IC50 | = | 2.8 | nM | 8.55 | Binding affinity at cloned human opioid receptor kappa 1 | 11448220 |
| Kappa-type opioid receptor | EC50 | = | 24.3 | nM | 7.61 | Agonist potency using GTP-gamma [35S]- binding assay for opioid receptor kappa 1 | 11448220 |
| Mu-type opioid receptor | IC50 | = | 36.0 | nM | 7.44 | Binding affinity at cloned human mu-opioid receptor | 11448220 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11448220 | 10.1021/jm015532k | Delta-type opioid receptor | 3 |
| 11448220 | 10.1021/jm015532k | Kappa-type opioid receptor | 3 |
| 11448220 | 10.1021/jm015532k | Mu-type opioid receptor | 1 |
| 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