Compound Detail
CHEMBL248229
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Basic Information
| ChEMBL ID | CHEMBL248229 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GHBSODKXXQMXAV-UHFFFAOYSA-N |
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
488.6
MW (Da)
4.27
ALogP
6
HBA
0
HBD
58.1
PSA (Ų)
0.45
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.9
IC50 3 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.9 | 8.9 | 1.3 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 8.5 | 8.5 | 3.2 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 7.5 | 7.5 | 31.6 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 6.8 | 6.8 | 158.5 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 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 1D | Ki | = | 3.162 | nM | 8.5 | Displacement of [3H]5-HT from human recombinant 5HT1D receptor expressed in CHO ... | 17629698 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 31.62 | nM | 7.5 | Displacement of [3H]5-HT from human recombinant 5HT1B receptor expressed in CHO ... | 17629698 |
| Sodium-dependent serotonin transporter | Ki | = | 158.49 | nM | 6.8 | Inhibition of [3H]5-HT uptake at SERT in rat cortical synaptosomes | 17629698 |
| Cytochrome P450 1A2 | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of CYP1A2 | 17629698 |
| Cytochrome P450 2C9 | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of CYP2C9 | 17629698 |
| Cytochrome P450 2C19 | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of CYP2C19 | 17629698 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17629698 | 10.1016/j.bmcl.2007.06.078 | 5-hydroxytryptamine receptor 1A | 2 |
| 17629698 | 10.1016/j.bmcl.2007.06.078 | 5-hydroxytryptamine receptor 1B | 1 |
| 17629698 | 10.1016/j.bmcl.2007.06.078 | 5-hydroxytryptamine receptor 1D | 1 |
| 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 |
| 17629698 | 10.1016/j.bmcl.2007.06.078 | Cytochrome P450 2C19 | 1 |
Data from ChEMBL 36 via Core Engine