Compound Detail
CHEMBL330991
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CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
Basic Information
| ChEMBL ID | CHEMBL330991 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | JOXXADDFFWZHEE-JMZWVCJUSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
780.9
MW (Da)
-1.44
ALogP
10
HBA
9
HBD
292.4
PSA (Ų)
0.08
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.04
IC50 3 meas. best 6.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 7.04 | 7.04 | 90.2 | 1 |
| Mu-type opioid receptor CHEMBL2858 | IC50 | 6.81 | 6.81 | 156.0 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 6.32 | 6.32 | 481.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 5.3 | 5.0767 | 4960.0 | 3 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 4.84 | 4.84 | 14500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 90.2 | nM | 7.04 | Binding affinity was determined on delta [3H]DPDPE site in rat brain synaptosome... | 8254604 |
| Mu-type opioid receptor | IC50 | = | 156.0 | nM | 6.81 | Tested for inhibition of amplification of electrically induced twitch in mouse v... | 8254604 |
| Delta-type opioid receptor | IC50 | = | 481.0 | nM | 6.32 | Inhibition of electrically evoked contractions in mouse vas deferens | 1331451 |
| Mu-type opioid receptor | Ki | = | 4960.0 | nM | 5.3 | Inhibition of [3H]- ]DAMGO binding to Opioid receptor mu 1 from rat brain membra... | 1331451 |
| Mu-type opioid receptor | Ki | = | 7810.0 | nM | 5.11 | Binding affinity was determined on mu [3H]DAGO site in rat brain synaptosomes by... | 8254604 |
| Mu-type opioid receptor | IC50 | = | 14500.0 | nM | 4.84 | Inhibition of electrically evoked contractions in Guinea pig ileum | 1331451 |
| Mu-type opioid receptor | Ki | = | 15200.0 | nM | 4.82 | Inhibition of [3H]- ]DAMGO binding to Opioid receptor mu 1 from rat brain membra... | 1331451 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1331451 | 10.1021/jm00099a025 | Mu-type opioid receptor | 5 |
| 1331451 | 10.1021/jm00099a025 | Delta-type opioid receptor | 3 |
| 8254604 | 10.1021/jm00076a001 | Delta-type opioid receptor | 2 |
| 8254604 | 10.1021/jm00076a001 | Mu-type opioid receptor | 2 |
| 8254604 | 10.1021/jm00076a001 | Opioid receptors; mu & delta | 1 |
| 8254604 | 10.1021/jm00076a001 | Unchecked | 1 |
| 1331451 | 10.1021/jm00099a025 | Opioid receptors; mu & delta | 1 |
| 1331451 | 10.1021/jm00099a025 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine