Compound Detail
CHEMBL2028969
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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL2028969 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RMSWGJUPLHHSPI-CHQNGUEUSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
585.8
MW (Da)
2.76
ALogP
6
HBA
5
HBD
150.8
PSA (Ų)
0.21
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 7.96
Ki 2 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 8.39 | 8.39 | 4.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | Kd | 7.96 | 7.96 | 11.0 | 1 |
| Delta-type opioid receptor CHEMBL3222 | Kd | 6.01 | 6.01 | 977.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 0.5 | nM | 9.3 | Displacement of [3H]deltorphin2 from delta opioid receptor in Sprague-Dawley rat... | 16942034 |
| Mu-type opioid receptor | Ki | = | 4.05 | nM | 8.39 | Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2... | 16942034 |
| Mu-type opioid receptor | Kd | = | 10.96 | nM | 7.96 | Antagonist activity at mu opioid receptor assessed as inhibition of endomorphin-... | 16942034 |
| Delta-type opioid receptor | Kd | = | 977.24 | nM | 6.01 | Antagonist activity at delta opioid receptor assessed as inhibition of deltorphi... | 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