Compound Detail
CHEMBL147503
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Basic Information
| ChEMBL ID | CHEMBL147503 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LBFHWQWAWLKTEK-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
457.6
MW (Da)
3.96
ALogP
5
HBA
3
HBD
94.7
PSA (Ų)
0.38
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.3
Kd 1 meas. best 9.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 9.6 | 9.6 | 0.3 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL3459 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 6.39 | 6.39 | 407.0 | 1 |
| Transmembrane protease serine 2 CHEMBL1795140 | IC50 | 5.91 | 5.91 | 1240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 0.2512 | nM | 9.6 | pA2 value for the effect in RSV model. | 10669578 |
| 5-hydroxytryptamine receptor 1B | IC50 | = | 0.5 | nM | 9.3 | Inhibition affinity against 5-HT-1B receptor in rat frontal cortex using radio b... | 10669578 |
| 5-hydroxytryptamine receptor 1D | IC50 | = | 3.0 | nM | 8.52 | Inhibition affinity against 5-HT-1D receptor in bovine caudate nucleus using rad... | 10669578 |
| 5-hydroxytryptamine receptor 1A | IC50 | = | 23.0 | nM | 7.64 | Inhibition activity against 5-hydroxytryptamine 1A receptor in rat hippocampus m... | 10669578 |
| Sodium-dependent serotonin transporter | IC50 | = | 407.0 | nM | 6.39 | Inhibition of 5-hydroxytryptamine reuptake | 10669578 |
| Transmembrane protease serine 2 | IC50 | = | 1240.0 | nM | 5.91 | Inhibition of human TMPRSS2 | 37981443 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10669578 | 10.1021/jm990397l | No relevant target | 2 |
| 10669578 | 10.1021/jm990397l | 5-hydroxytryptamine receptor 1D | 1 |
| 10669578 | 10.1021/jm990397l | 5-hydroxytryptamine receptor 1B | 1 |
| 10669578 | 10.1021/jm990397l | 5-hydroxytryptamine receptor 1A | 1 |
| 10669578 | 10.1021/jm990397l | Sodium-dependent serotonin transporter | 1 |
| 10669578 | 10.1021/jm990397l | Unchecked | 1 |
| 10669578 | 10.1021/jm990397l | Serotonin (5-HT) receptor | 1 |
| 37981443 | 10.1016/j.ejmech.2023.115923 | Transmembrane protease serine 2 | 1 |
Data from ChEMBL 36 via Core Engine