Compound Detail
CHEMBL4451045
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Cc1ccc(C[C@H](N)/C(F)=C/CC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL4451045 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DFWIXKCWCXEEET-MFMYLMPHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
554.7
MW (Da)
2.57
ALogP
5
HBA
5
HBD
150.6
PSA (Ų)
0.23
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | EC50 | 8.3 | 8.3 | 5.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 7.22 | 7.22 | 60.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | EC50 | = | 5.0 | nM | 8.3 | Agonist activity at delta opioid receptor (unknown origin) expressed in CHO cell... | 31377035 |
| Mu-type opioid receptor | EC50 | = | 60.0 | nM | 7.22 | Agonist activity at mu opioid receptor (unknown origin) expressed in CHO cells | 31377035 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31377035 | 10.1016/j.bmcl.2019.07.033 | ADMET | 2 |
| 31377035 | 10.1016/j.bmcl.2019.07.033 | Kappa-type opioid receptor | 1 |
| 31377035 | 10.1016/j.bmcl.2019.07.033 | Mu-type opioid receptor | 1 |
| 31377035 | 10.1016/j.bmcl.2019.07.033 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine