Compound Detail
CHEMBL282107
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Oc1ccc2c3c1O[C@H]1c4c(c5ccccc5n4Cc4ccc(N=C=S)cc4)C[C@@]4(O)C(C2)N(CC2CC2)CCC314
Basic Information
| ChEMBL ID | CHEMBL282107 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OXVIDGHUFWUYCY-KZRDDEGVSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
561.7
MW (Da)
5.83
ALogP
7
HBA
2
HBD
70.2
PSA (Ų)
0.24
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 8.3 | 8.29 | 5.0 | 2 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 6.61 | 6.61 | 245.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 6.54 | 6.54 | 289.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 5.0 | nM | 8.3 | Tested for binding affinity against delta2 opioid receptor using [3H]DSLET as a ... | 7731019 |
| Delta-type opioid receptor | Ki | = | 5.3 | nM | 8.28 | Tested for binding affinity against delta1 opioid receptor using [3H]-DPDPE as a... | 7731019 |
| Kappa-type opioid receptor | Ki | = | 245.0 | nM | 6.61 | Tested for binding affinity against Opioid receptor kappa 1 using [3H]U-69593 as... | 7731019 |
| Mu-type opioid receptor | Ki | = | 289.0 | nM | 6.54 | Tested for binding affinity against mu opioid receptor using [3H]DAMGO as a radi... | 7731019 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7731019 | 10.1021/jm00008a012 | Delta-type opioid receptor | 7 |
| 7731019 | 10.1021/jm00008a012 | Mus musculus | 4 |
| 7731019 | 10.1021/jm00008a012 | Mu-type opioid receptor | 2 |
| 7731019 | 10.1021/jm00008a012 | Kappa-type opioid receptor | 2 |
| 7731019 | 10.1021/jm00008a012 | Opioid receptors; mu & delta | 2 |
| 7731019 | 10.1021/jm00008a012 | Opioid receptors; delta & kappa | 2 |
Data from ChEMBL 36 via Core Engine