Compound Detail
CHEMBL329470
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CC1CN(CCCc2ccccc2)C2C[C@@H](NC(=O)C3(c4ccccc4)CCCC3)CC1(c1cccc(O)c1)C2
Basic Information
| ChEMBL ID | CHEMBL329470 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NZPBORMKRQQWNV-HQRXRWGBSA-N |
1
Targets
2
Activities
2
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
536.8
MW (Da)
6.76
ALogP
3
HBA
2
HBD
52.6
PSA (Ų)
0.33
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.74
Ki 1 meas. best 9.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 9.02 | 9.02 | 1.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 8.7 | nM | - |
| Ke | 0.15 | nM | - |
| Ke | 17.9 | nM | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 0.96 | nM | 9.02 | [3H]-Cl-DPDPE competition binding assay using human cloned opioid receptor delta... | 14711299 |
| Delta-type opioid receptor | IC50 | = | 1.8 | nM | 8.74 | Inverse agonist potency at cloned human delta-opioid receptor | 14711299 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14711299 | 10.1021/jm030419a | Delta-type opioid receptor | 4 |
| 14711299 | 10.1021/jm030419a | Mu-type opioid receptor | 1 |
| 14711299 | 10.1021/jm030419a | Kappa-type opioid receptor | 1 |
| 14711299 | 10.1021/jm030419a | Opioid receptors; mu & delta | 1 |
| 14711299 | 10.1021/jm030419a | Opioid receptors; delta & kappa | 1 |
Data from ChEMBL 36 via Core Engine