Compound Detail
CHEMBL3629337
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C=C(C(N)=O)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1cccs1
Basic Information
| ChEMBL ID | CHEMBL3629337 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JVKFRJVEOICAPT-CXXWFMJBSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
628.8
MW (Da)
2.42
ALogP
7
HBA
6
HBD
183.6
PSA (Ų)
0.13
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.25
EC50 1 meas. best 10.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | EC50 | 10.2 | 10.2 | 0.1 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 9.25 | 9.25 | 0.6 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 4.92 | 4.92 | 12050.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | EC50 | = | 0.0629 | nM | 10.2 | Agonist activity at mu opioid receptor (unknown origin) transfected in HEK293 ce... | 26403932 |
| Mu-type opioid receptor | Ki | = | 0.565 | nM | 9.25 | Displacement of [3H]-DAMGO from mu opioid receptor (unknown origin) transfected ... | 26403932 |
| Delta-type opioid receptor | Ki | = | 12050.0 | nM | 4.92 | Displacement of [3H]-DPDPE from delta opioid receptor (unknown origin) transfect... | 26403932 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26403932 | 10.1016/j.bmcl.2015.09.025 | Mus musculus | 13 |
| 26403932 | 10.1016/j.bmcl.2015.09.025 | Mu-type opioid receptor | 3 |
| 26403932 | 10.1016/j.bmcl.2015.09.025 | Delta-type opioid receptor | 1 |
| 26403932 | 10.1016/j.bmcl.2015.09.025 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine