Compound Detail
CHEMBL3142988
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N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC(=O)N1CCC[C@H]1C(=O)NCC(=O)O)Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3142988 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTIXJGKGLGLFPS-GKXKVECMSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
593.7
MW (Da)
0.56
ALogP
7
HBA
5
HBD
182.4
PSA (Ų)
0.24
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.7
Ki 1 meas. best 6.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 6.14 | 6.14 | 720.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 720.0 | nM | 6.14 | Compound was evaluated for the binding affinity of Opioid receptor mu 1 by displ... | 10866377 |
| Mu-type opioid receptor | IC50 | = | 2000.0 | nM | 5.7 | Inhibitory concentration against [3H]DAMGO binding to Opioid receptor mu 1 in ra... | 10866377 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10866377 | 10.1016/s0960-894x(00)00187-6 | Mu-type opioid receptor | 2 |
Data from ChEMBL 36 via Core Engine