Compound Detail
CHEMBL4129548
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C=Cc1ccc(C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(=O)NCC(N)=O)cc1
Basic Information
| ChEMBL ID | CHEMBL4129548 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMVMXEIOULJWCY-GVAUOCQISA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
594.7
MW (Da)
-0.40
ALogP
7
HBA
9
HBD
238.5
PSA (Ų)
0.07
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL2858 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 7.62 | 7.62 | 24.1 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 6.37 | 6.11 | 430.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 1.82 | nM | 8.74 | Displacement of [125I]-DAMGO from mouse Flag-tagged mu-opioid receptor expressed... | 29853330 |
| Mu-type opioid receptor | IC50 | = | 24.1 | nM | 7.62 | Agonist activity at mu-opioid receptor in guinea pig ileum assessed as inhibitio... | 29853330 |
| Delta-type opioid receptor | IC50 | = | 430.0 | nM | 6.37 | Agonist activity at delta-opioid receptor in mouse vasa deferens assessed as inh... | 29853330 |
| Delta-type opioid receptor | IC50 | = | 1415.0 | nM | 5.85 | Displacement of [125I]-Deltorphin 2 from mouse Flag-tagged delta-opioid receptor... | 29853330 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29853330 | 10.1016/j.bmcl.2018.05.015 | Mu-type opioid receptor | 2 |
| 29853330 | 10.1016/j.bmcl.2018.05.015 | Delta-type opioid receptor | 2 |
| 29853330 | 10.1016/j.bmcl.2018.05.015 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine