Compound Detail
CHEMBL248458
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Basic Information
| ChEMBL ID | CHEMBL248458 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | INTNFBLOCHQCER-UHFFFAOYSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
460.6
MW (Da)
3.49
ALogP
6
HBA
0
HBD
58.1
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.0
IC50 2 meas. best 4.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.9 | 8.15 | 1.3 | 2 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 7.6 | 7.6 | 25.1 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 5.7 | 5.7 | 1995.3 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D | Ki | = | 1.0 | nM | 9.0 | Displacement of [3H]5-HT from human recombinant 5HT1D receptor expressed in CHO ... | 17629698 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 1.259 | nM | 8.9 | Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in... | 17629698 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 25.12 | nM | 7.6 | Displacement of [3H]5-HT from human recombinant 5HT1B receptor expressed in CHO ... | 17629698 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 39.81 | nM | 7.4 | Displacement of [3H]WAY 100635 from human recombinant 5HT1A receptor expressed i... | 17629698 |
| Sodium-dependent serotonin transporter | Ki | = | 1995.26 | nM | 5.7 | Inhibition of [3H]5-HT uptake at SERT in rat cortical synaptosomes | 17629698 |
| Cytochrome P450 2C9 | IC50 | = | 14000.0 | nM | 4.85 | Inhibition of CYP2C9 | 17629698 |
| Cytochrome P450 1A2 | IC50 | = | 18000.0 | nM | 4.75 | Inhibition of CYP1A2 | 17629698 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17629698 | 10.1016/j.bmcl.2007.06.078 | 5-hydroxytryptamine receptor 1A | 3 |
| 17629698 | 10.1016/j.bmcl.2007.06.078 | 5-hydroxytryptamine receptor 1B | 2 |
| 17629698 | 10.1016/j.bmcl.2007.06.078 | 5-hydroxytryptamine receptor 1D | 2 |
| 17629698 | 10.1016/j.bmcl.2007.06.078 | Sodium-dependent serotonin transporter | 1 |
| 17629698 | 10.1016/j.bmcl.2007.06.078 | Cytochrome P450 1A2 | 1 |
| 17629698 | 10.1016/j.bmcl.2007.06.078 | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine