Compound Detail
CHEMBL116626
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O[C@@H](CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1)COc1cccc2ccccc12
Basic Information
| ChEMBL ID | CHEMBL116626 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HMJGAZFZEHOLTD-IGKIAQTJSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
495.5
MW (Da)
6.40
ALogP
4
HBA
2
HBD
50.7
PSA (Ų)
0.24
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.48 | 7.48 | 32.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 32.9 | nM | 7.48 | Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor | 9873746 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873746 | 10.1016/s0960-894x(98)00619-2 | 5-hydroxytryptamine receptor 1A | 2 |
Data from ChEMBL 36 via Core Engine