Compound Detail
CHEMBL2112324
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NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)C[C@@H](N)Cc1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL2112324 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMPCFRSZTBYZTD-OVOJMXFRSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
624.7
MW (Da)
2.06
ALogP
6
HBA
6
HBD
183.6
PSA (Ų)
0.13
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.0
Ki 1 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 7.58 | 7.58 | 26.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | IC50 | 6.0 | 6.0 | 990.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 26.0 | nM | 7.58 | Binding affinity towards Opioid receptor mu 1 by displacing [3H]DAMGO in rat bra... | 12036366 |
| Mu-type opioid receptor | IC50 | = | 990.0 | nM | 6.0 | Inhibitory activity against [3H]DAMGO binding to Opioid receptor mu 1 in rat bra... | 12036366 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12036366 | 10.1021/jm011059z | Mu-type opioid receptor | 2 |
Data from ChEMBL 36 via Core Engine