Compound Detail
CHEMBL97518
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CC[C@@](C)(CO)CNC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
Basic Information
| ChEMBL ID | CHEMBL97518 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLGNCAXDEPBXNR-YIFZBPKDSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
367.5
MW (Da)
2.56
ALogP
3
HBA
3
HBD
68.4
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 5A CHEMBL3597 | Ki | 7.2 | 7.2 | 63.0 | 1 |
| 5-hydroxytryptamine receptor 7 CHEMBL3223 | Ki | 7.1 | 7.1 | 80.0 | 1 |
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 7.08 | 7.08 | 83.0 | 1 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 6.75 | 6.75 | 180.0 | 1 |
| 5-hydroxytryptamine receptor 5A CHEMBL3426 | Ki | 6.7 | 6.7 | 200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 5A | Ki | = | 63.0 | nM | 7.2 | Binding affinity towards mouse 5-hydroxytryptamine 5A receptor was evaluated usi... | 12825922 |
| 5-hydroxytryptamine receptor 7 | Ki | = | 80.0 | nM | 7.1 | Binding affinity towards rat 5-hydroxytryptamine 7 receptor | 12825922 |
| 5-hydroxytryptamine receptor 7 | Ki | = | 83.0 | nM | 7.08 | Displacement of [3H]5-HT from human 5-hydroxytryptamine 7 receptor | 12825922 |
| 5-hydroxytryptamine receptor 6 | Ki | = | 180.0 | nM | 6.75 | Binding affinity towards human 5-hydroxytryptamine 6 receptor was evaluated usin... | 12825922 |
| 5-hydroxytryptamine receptor 5A | Ki | = | 200.0 | nM | 6.7 | Binding affinity for rodent 5-hydroxytryptamine 5A receptor | 12825922 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12825922 | 10.1021/jm030030n | 5-hydroxytryptamine receptor 5A | 2 |
| 12825922 | 10.1021/jm030030n | 5-hydroxytryptamine receptor 7 | 2 |
| 12825922 | 10.1021/jm030030n | 5-hydroxytryptamine receptor 6 | 1 |
Data from ChEMBL 36 via Core Engine