Compound Detail
CHEMBL154510
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Oc1ccc2c3c1O[C@H]1[C@H](OCc4cccc(N=C=S)c4)CC[C@@]4(O)C(C2)N(CC2CC2)CCC314
Basic Information
| ChEMBL ID | CHEMBL154510 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HUGRODXDKPWVHV-OWGJQLEISA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
490.6
MW (Da)
4.28
ALogP
7
HBA
2
HBD
74.5
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | IC50 | 8.19 | 8.19 | 6.5 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Opioid receptors; mu/kappa/delta CHEMBL2095181 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | IC50 | = | 6.5 | nM | 8.19 | Inhibitory concentration was determined against delta-opioid receptor using [3H]... | 7853350 |
| Kappa-type opioid receptor | IC50 | = | 17.0 | nM | 7.77 | Inhibitory concentration against Opioid receptor kappa 1 using [3H]- U-69,593 ra... | 7853350 |
| Opioid receptors; mu/kappa/delta | IC50 | = | 27.0 | nM | 7.57 | Inhibitory concentration was determined against Opioid receptors using [3H]- bre... | 7853350 |
| Mu-type opioid receptor | IC50 | = | 27.0 | nM | 7.57 | Inhibitory concentration was determined against Opioid receptor mu 1 using [3H]-... | 7853350 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7853350 | 10.1021/jm00003a020 | Mu-type opioid receptor | 7 |
| 7853350 | 10.1021/jm00003a020 | Delta-type opioid receptor | 7 |
| 7853350 | 10.1021/jm00003a020 | Kappa-type opioid receptor | 4 |
| 7853350 | 10.1021/jm00003a020 | Opioid receptors; mu/kappa/delta | 1 |
Data from ChEMBL 36 via Core Engine