Compound Detail
CHEMBL4129901
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C=Cc1ccccc1C[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(N)=O
Basic Information
| ChEMBL ID | CHEMBL4129901 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMLNSQRMFQZLGN-VSDWSMLSSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
509.6
MW (Da)
0.36
ALogP
6
HBA
6
HBD
176.6
PSA (Ų)
0.24
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.6
EC50 2 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL2858 | IC50 | 9.6 | 9.6 | 0.2 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 8.93 | 8.93 | 1.2 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 8.55 | 8.325 | 2.8 | 2 |
| Delta-type opioid receptor CHEMBL269 | EC50 | 8.24 | 8.24 | 5.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 0.25 | nM | 9.6 | Displacement of [125I]-DAMGO from mouse Flag-tagged mu-opioid receptor expressed... | 29853330 |
| Mu-type opioid receptor | IC50 | = | 1.18 | nM | 8.93 | Agonist activity at mu-opioid receptor in guinea pig ileum assessed as inhibitio... | 29853330 |
| Delta-type opioid receptor | IC50 | = | 2.81 | nM | 8.55 | Agonist activity at delta-opioid receptor in mouse vasa deferens assessed as inh... | 29853330 |
| Delta-type opioid receptor | EC50 | = | 5.8 | nM | 8.24 | Agonist activity at rat delta-opioid receptor expressed in HEK293 cells co-expre... | 29853330 |
| Delta-type opioid receptor | IC50 | = | 8.0 | nM | 8.1 | 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 | 3 |
| 29853330 | 10.1016/j.bmcl.2018.05.015 | Delta-type opioid receptor | 3 |
| 29853330 | 10.1016/j.bmcl.2018.05.015 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine