Compound Detail
CHEMBL4795056
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COc1ccc(-c2ccccc2N2CCN(C[C@@H](O)COc3ccc4c(c3)NC(=O)C(C)O4)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL4795056 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YUNPDMDMVYVIBH-LWMIZPGFSA-N |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
503.6
MW (Da)
3.64
ALogP
7
HBA
2
HBD
83.5
PSA (Ų)
0.49
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.06 | 8.06 | 8.7 | 1 |
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 7.7 | 7.7 | 19.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 9.4 | mL.min-1.g-1 | Rattus norvegicus |
| T1/2 | 1.233 | hr | Rattus norvegicus |
| t1/2 | - | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 8.7 | nM | 8.06 | Displacement of [3H]-8-OH-DPAT from human 5-HT1A expressed in human HEK293 cells... | 32442850 |
| 5-hydroxytryptamine receptor 7 | Ki | = | 19.9 | nM | 7.7 | Displacement of [3H]-5-CT from human 5-HT7R expressed in human HEK293 cells asse... | 32442850 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32442850 | 10.1016/j.ejmech.2020.112395 | ADMET | 4 |
| 32442850 | 10.1016/j.ejmech.2020.112395 | 5-hydroxytryptamine receptor 7 | 1 |
| 32442850 | 10.1016/j.ejmech.2020.112395 | 5-hydroxytryptamine receptor 1A | 1 |
| 32442850 | 10.1016/j.ejmech.2020.112395 | Albumin | 1 |
Data from ChEMBL 36 via Core Engine