Compound Detail
CHEMBL375068
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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](Cc2cccc3ccccc23)C(N)=O)cc(C)c1O
Basic Information
| ChEMBL ID | CHEMBL375068 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | SFFOEWDACJBOOX-ZFOKTMFVSA-N |
3
Targets
3
Activities
3
Assay Types
1
PK Parameters
3
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
EC50 1 meas. best 8.94
IC50 1 meas. best 7.8
Kd 1 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | EC50 | 8.94 | 8.94 | 1.1 | 1 |
| Delta-type opioid receptor CHEMBL236 | Kd | 8.59 | 8.59 | 2.6 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 7.8 | 7.8 | 15.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 62.4 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | EC50 | = | 1.15 | nM | 8.94 | Activity at mu opioid receptor assessed as increase in calcium level in CHO cell... | 17266203 |
| Delta-type opioid receptor | Kd | = | 2.57 | nM | 8.59 | Antagonist activity against delta opioid receptor assessed as effect on deltorph... | 17266203 |
| Mu-type opioid receptor | IC50 | = | 15.8 | nM | 7.8 | Agonist activity at mu opioid receptor by inhibition of electrically evoked musc... | 17266203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17266203 | 10.1021/jm060998u | Mu-type opioid receptor | 3 |
| 17266203 | 10.1021/jm060998u | Delta-type opioid receptor | 3 |
| 17266203 | 10.1021/jm060998u | Mus musculus | 3 |
Data from ChEMBL 36 via Core Engine