Compound Detail
CHEMBL1689541
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Cc1cc(CC(N)C(=O)N[C@@H]2CCCC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(N)=O)[C@@H](C)c2ccccc2)cc(C)c1O
Basic Information
| ChEMBL ID | CHEMBL1689541 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OLLQFPUUZAQSOA-BPXJKDTOSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
680.9
MW (Da)
3.54
ALogP
6
HBA
7
HBD
192.4
PSA (Ų)
0.11
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.03
EC50 1 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 9.03 | 9.03 | 0.9 | 1 |
| Mu-type opioid receptor CHEMBL270 | EC50 | 7.66 | 7.66 | 22.1 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 6.91 | 6.91 | 123.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.93 | nM | 9.03 | Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane homogena... | 21287991 |
| Mu-type opioid receptor | EC50 | = | 22.1 | nM | 7.66 | Agonist activity at mu opioid receptor in rat brain membrane by [35S]GTPgammaS b... | 21287991 |
| Delta-type opioid receptor | Ki | = | 123.0 | nM | 6.91 | Displacement of [3H][Ile5,6]deltorphin2 from delta opioid receptor in rat brain ... | 21287991 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21287991 | 10.1021/jm101515v | Mu-type opioid receptor | 4 |
| 21287991 | 10.1021/jm101515v | Unchecked | 1 |
| 21287991 | 10.1021/jm101515v | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine