Compound Detail
CHEMBL610547
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COC(=O)CC(SCC(N)C(=O)O)C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
Basic Information
| ChEMBL ID | CHEMBL610547 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PPTZLRVVMLVSKV-KYRBCQOCSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
575.7
MW (Da)
0.52
ALogP
10
HBA
5
HBD
171.7
PSA (Ų)
0.25
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL4354 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Mu-type opioid receptor CHEMBL2858 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 22.0 | nM | 7.66 | Inhibitory concentration against mu-opioid receptor in guinea pig ileum | 8246236 |
| Mu-type opioid receptor | IC50 | = | 140.0 | nM | 6.85 | Inhibitory concentration against mu-opioid receptor in mouse vas deferens | 8246236 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8246236 | 10.1021/jm00075a023 | Unchecked | 11 |
| 8246236 | 10.1021/jm00075a023 | Mu-type opioid receptor | 2 |
| 8246236 | 10.1021/jm00075a023 | Mus musculus | 2 |
Data from ChEMBL 36 via Core Engine