Compound Detail
CHEMBL1689543
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NC(=O)C(Cc1ccc(F)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL1689543 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JVEYTUJAZDWBGO-DHEUWDBWSA-N |
2
Targets
3
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
656.8
MW (Da)
2.50
ALogP
6
HBA
7
HBD
192.4
PSA (Ų)
0.12
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.49
EC50 1 meas. best 6.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 8.49 | 8.49 | 3.2 | 1 |
| Mu-type opioid receptor CHEMBL270 | EC50 | 6.42 | 6.42 | 380.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 6.24 | 6.24 | 571.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 20.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 3.2 | nM | 8.49 | Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane homogena... | 21287991 |
| Mu-type opioid receptor | EC50 | = | 380.0 | nM | 6.42 | Agonist activity at mu opioid receptor in rat brain membrane by [35S]GTPgammaS b... | 21287991 |
| Delta-type opioid receptor | Ki | = | 571.0 | nM | 6.24 | 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 | Brain | 1 |
| 21287991 | 10.1021/jm101515v | Unchecked | 1 |
| 21287991 | 10.1021/jm101515v | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine