Compound Detail
CHEMBL4472767
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Basic Information
| ChEMBL ID | CHEMBL4472767 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UHDWCHDGCQFNSE-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
450.5
MW (Da)
6.51
ALogP
2
HBA
1
HBD
28.3
PSA (Ų)
0.36
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.77
IC50 1 meas. best 7.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.77 | 7.77 | 17.0 | 1 |
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 7.46 | 7.46 | 35.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 7.07 | 7.07 | 85.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 60.4 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 22.6 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 0.3817 | hr | Rattus norvegicus |
| T1/2 | 1.023 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 17.0 | nM | 7.77 | Displacement of [3H]-8-OH-DPAT from 5HT1A receptor (unknown origin) expressed in... | 31699607 |
| 5-hydroxytryptamine receptor 7 | Ki | = | 35.0 | nM | 7.46 | Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) expressed in CHO ce... | 31699607 |
| Sodium-dependent serotonin transporter | IC50 | = | 85.0 | nM | 7.07 | Inhibition of rat synaptosomes 5HT transporter assessed as reduction in [3H]sero... | 31699607 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31699607 | 10.1016/j.bmcl.2019.126769 | Mus musculus | 6 |
| 31699607 | 10.1016/j.bmcl.2019.126769 | ADMET | 4 |
| 31699607 | 10.1016/j.bmcl.2019.126769 | 5-hydroxytryptamine receptor 1A | 2 |
| 31699607 | 10.1016/j.bmcl.2019.126769 | 5-hydroxytryptamine receptor 7 | 2 |
| 31699607 | 10.1016/j.bmcl.2019.126769 | Sodium-dependent serotonin transporter | 2 |
Data from ChEMBL 36 via Core Engine