Compound Detail
CHEMBL335936
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NCCCC[C@@H](NC(=O)c1cccc2c3c([nH]c12)[C@@H]1Oc2c(O)ccc4c2C12CCN(CC1CC1)C(C4)[C@]2(O)C3)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL335936 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XVHSCIPOAOUAJI-RLDRNQAHSA-N |
3
Targets
4
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
586.7
MW (Da)
2.88
ALogP
7
HBA
6
HBD
161.1
PSA (Ų)
0.21
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 9.52 | 9.32 | 0.3 | 2 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 7.39 | 7.39 | 41.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 6.66 | 6.66 | 219.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 5.2 | nM | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 0.3 | nM | 9.52 | The opioid receptor affinity(Ki) was evaluated by competition with [3H]-DPDPE (d... | 7853332 |
| Delta-type opioid receptor | Ki | = | 0.75 | nM | 9.12 | The opioid receptor affinity(Ki) was evaluated by competition with [3H]DSLET (de... | 7853332 |
| Kappa-type opioid receptor | Ki | = | 41.0 | nM | 7.39 | The opioid receptor affinity(Ki) was evaluated by competition with 9 (Opioid rec... | 7853332 |
| Mu-type opioid receptor | Ki | = | 219.0 | nM | 6.66 | The opioid receptor affinity(Ki) was evaluated by competition with [3H]DAMGO (mu... | 7853332 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7853332 | 10.1021/jm00003a002 | Delta-type opioid receptor | 5 |
| 7853332 | 10.1021/jm00003a002 | Mu-type opioid receptor | 2 |
| 7853332 | 10.1021/jm00003a002 | Kappa-type opioid receptor | 2 |
| 7853332 | 10.1021/jm00003a002 | Opioid receptors; mu & delta | 2 |
| 7853332 | 10.1021/jm00003a002 | Opioid receptors; delta & kappa | 2 |
Data from ChEMBL 36 via Core Engine