Compound Detail
CHEMBL445690
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C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL445690 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | AXMWRKQKSXEZPQ-VCJXGGRGSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
584.7
MW (Da)
1.19
ALogP
6
HBA
7
HBD
192.4
PSA (Ų)
0.12
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 5.5 | 5.5 | 3190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 3190.0 | nM | 5.5 | Displacement of [3H]DAMGO from mu opioid receptor in human SH-SY5Y cells | 18329886 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18329886 | 10.1016/j.bmc.2008.02.074 | Mu-type opioid receptor | 3 |
Data from ChEMBL 36 via Core Engine