Compound Detail
CHEMBL489195
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Basic Information
| ChEMBL ID | CHEMBL489195 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MFXBZHUMNFXYOS-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
5
PK Parameters
6
Publications
0
Known Names
Molecular Properties
403.5
MW (Da)
2.63
ALogP
6
HBA
1
HBD
70.6
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 9.5 | 9.5 | 0.3 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 9.2 | 9.2 | 0.6 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 8.7 | 8.7 | 2.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | - | - | Homo sapiens |
| CL | 4.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | - | - | Rattus norvegicus |
| F | 67.0 | % | Rattus norvegicus |
| T1/2 | 2.8 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D | Ki | = | 0.3162 | nM | 9.5 | Displacement of [3H]5HT from human 5HT1D receptor expressed in CHO cells | 18799312 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 0.3981 | nM | 9.4 | Displacement of [3H]WAY-100635 from human 5HT1A receptor expressed in CHO cells | 18799312 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 0.631 | nM | 9.2 | Displacement of [3H]5HT from human 5HT1B receptor expressed in CHO cells | 18799312 |
| Sodium-dependent serotonin transporter | Ki | = | 1.995 | nM | 8.7 | Displacement of [3H]citalopram from human SerT expressed pig LLCPK cells | 18799312 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18799312 | 10.1016/j.bmcl.2008.08.084 | Rattus norvegicus | 5 |
| 18799312 | 10.1016/j.bmcl.2008.08.084 | 5-hydroxytryptamine receptor 1B | 2 |
| 18799312 | 10.1016/j.bmcl.2008.08.084 | 5-hydroxytryptamine receptor 1A | 2 |
| 18799312 | 10.1016/j.bmcl.2008.08.084 | 5-hydroxytryptamine receptor 1D | 2 |
| 18799312 | 10.1016/j.bmcl.2008.08.084 | Liver microsomes | 2 |
| 18799312 | 10.1016/j.bmcl.2008.08.084 | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine