Compound Detail
CHEMBL370701
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Cc1cc(O)cc(C)c1CC(N)C(=O)N[C@H](CCC/N=C(/N)N[N+](=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL370701 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTKHPEUFGZLWTF-OYKWTTPJSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
819.9
MW (Da)
1.63
ALogP
11
HBA
9
HBD
302.7
PSA (Ų)
0.02
QED
3
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.2
Ki 2 meas. best 8.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 8.84 | 8.08 | 1.4 | 2 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 7.2 | 7.2 | 63.0 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 6.17 | 6.17 | 682.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 1.45 | nM | 8.84 | Inhibition constant against synaptosomal Mu opioid receptor | 16107162 |
| Unchecked | Ki | = | 47.6 | nM | 7.32 | Inhibition constant against synaptosomal Delta Opioid Receptor | 16107162 |
| Mu-type opioid receptor | IC50 | = | 63.0 | nM | 7.2 | Agonist activity against mu opioid receptor of guinea pig ileum | 16107162 |
| Delta-type opioid receptor | IC50 | = | 682.0 | nM | 6.17 | Agonistic activity against delta opioid receptor of mouse vas deferens assay | 16107162 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16107162 | 10.1021/jm0504959 | Unchecked | 2 |
| 16107162 | 10.1021/jm0504959 | Opioid receptors; mu & delta | 1 |
| 16107162 | 10.1021/jm0504959 | Mu-type opioid receptor | 1 |
| 16107162 | 10.1021/jm0504959 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine