Compound Detail
CHEMBL2028968
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CC(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL2028968 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FSIMYSAKEXUAHH-ZDCRTTOTSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
627.8
MW (Da)
2.94
ALogP
6
HBA
5
HBD
153.9
PSA (Ų)
0.18
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 10.4
Ki 2 meas. best 10.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL3222 | Kd | 10.4 | 10.4 | 0.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 10.17 | 10.17 | 0.1 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 8.26 | 8.26 | 5.5 | 1 |
| Mu-type opioid receptor CHEMBL4354 | Kd | 8.16 | 8.16 | 6.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Kd | = | 0.03981 | nM | 10.4 | Antagonist activity at delta opioid receptor assessed as inhibition of deltorphi... | 16942034 |
| Delta-type opioid receptor | Ki | = | 0.068 | nM | 10.17 | Displacement of [3H]deltorphin2 from delta opioid receptor in Sprague-Dawley rat... | 16942034 |
| Mu-type opioid receptor | Ki | = | 5.5 | nM | 8.26 | Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2... | 16942034 |
| Mu-type opioid receptor | Kd | = | 6.918 | nM | 8.16 | Antagonist activity at mu opioid receptor assessed as inhibition of endomorphin-... | 16942034 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16942034 | 10.1021/jm060741w | Delta-type opioid receptor | 3 |
| 16942034 | 10.1021/jm060741w | Mu-type opioid receptor | 3 |
| 16942034 | 10.1021/jm060741w | Opioid receptors; mu & delta | 1 |
Data from ChEMBL 36 via Core Engine