Compound Detail
CHEMBL218433
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Cc1cc(C[C@H](N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccc3ccccc3c2)C(N)=O)cc(C)c1O
Basic Information
| ChEMBL ID | CHEMBL218433 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | DAHITVLHYSLLFU-ZFOKTMFVSA-N |
4
Targets
4
Activities
3
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
688.8
MW (Da)
3.44
ALogP
6
HBA
6
HBD
183.6
PSA (Ų)
0.12
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.62
EC50 1 meas. best 7.53
Kd 1 meas. best 7.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 8.62 | 8.62 | 2.4 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 7.76 | 7.76 | 17.4 | 1 |
| Mu-type opioid receptor CHEMBL233 | Kd | 7.61 | 7.61 | 24.6 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 7.53 | 7.53 | 29.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 8.27 | nM | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 2.38 | nM | 8.62 | Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane | 17266203 |
| Delta-type opioid receptor | Ki | = | 17.4 | nM | 7.76 | Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane | 17266203 |
| Mu-type opioid receptor | Kd | = | 24.55 | nM | 7.61 | Antagonist activity against mu opioid receptor assessed as effect on endomorphin... | 17266203 |
| Delta-type opioid receptor | EC50 | = | 29.3 | nM | 7.53 | Activity at delta opioid receptor assessed as increase in calcium level in CHO c... | 17266203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17266203 | 10.1021/jm060998u | Mus musculus | 9 |
| 17266203 | 10.1021/jm060998u | Mu-type opioid receptor | 5 |
| 17266203 | 10.1021/jm060998u | Delta-type opioid receptor | 4 |
| 17266203 | 10.1021/jm060998u | Opioid receptors; mu & delta | 1 |
Data from ChEMBL 36 via Core Engine