Compound Detail
CHEMBL4129753
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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccccc1-c1ccsc1)C(=O)NCC(N)=O
Basic Information
| ChEMBL ID | CHEMBL4129753 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBQHEKQLAFATQQ-YWWLGCSWSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
565.7
MW (Da)
1.44
ALogP
7
HBA
6
HBD
176.6
PSA (Ų)
0.19
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.9
EC50 2 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL4354 | IC50 | 8.9 | 8.9 | 1.3 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 8.67 | 7.415 | 2.2 | 2 |
| Mu-type opioid receptor CHEMBL270 | EC50 | 7.46 | 7.46 | 34.8 | 1 |
| Delta-type opioid receptor CHEMBL269 | EC50 | 7.25 | 7.25 | 56.0 | 1 |
| Mu-type opioid receptor CHEMBL2858 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 1.27 | nM | 8.9 | Agonist activity at mu-opioid receptor in guinea pig ileum assessed as inhibitio... | 29853330 |
| Delta-type opioid receptor | IC50 | = | 2.16 | nM | 8.67 | Agonist activity at delta-opioid receptor in mouse vasa deferens assessed as inh... | 29853330 |
| Mu-type opioid receptor | EC50 | = | 34.8 | nM | 7.46 | Agonist activity at rat mu-opioid receptor expressed in HEK293 cells co-expressi... | 29853330 |
| Delta-type opioid receptor | EC50 | = | 56.0 | nM | 7.25 | Agonist activity at rat delta-opioid receptor expressed in HEK293 cells co-expre... | 29853330 |
| Mu-type opioid receptor | IC50 | = | 240.0 | nM | 6.62 | Displacement of [125I]-DAMGO from mouse Flag-tagged mu-opioid receptor expressed... | 29853330 |
| Delta-type opioid receptor | IC50 | = | 687.0 | nM | 6.16 | 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 | Delta-type opioid receptor | 4 |
| 29853330 | 10.1016/j.bmcl.2018.05.015 | Mu-type opioid receptor | 3 |
| 29853330 | 10.1016/j.bmcl.2018.05.015 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine