Compound Detail
CHEMBL1241738
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL1241738 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LMIGPJJYYRXPJA-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
5
PK Parameters
13
Publications
0
Known Names
Molecular Properties
440.6
MW (Da)
3.69
ALogP
7
HBA
0
HBD
59.3
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 10.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 10.1 | 10.1 | 0.1 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 9.8 | 9.8 | 0.2 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 9.1 | 9.1 | 0.8 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 6.7 | 6.7 | 199.5 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 4.9 | 4.9 | 12589.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.5 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 1.8 | mL.min-1.g-1 | Homo sapiens |
| CL | 12.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 51.0 | % | Rattus norvegicus |
| T1/2 | 1.8 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 0.07943 | nM | 10.1 | Antagonist activity against human recombinant 5HT1A receptor expressed in HEK293... | 20590088 |
| 5-hydroxytryptamine receptor 1D | Ki | = | 0.1585 | nM | 9.8 | Antagonist activity against human recombinant 5HT1D receptor expressed in CHO ce... | 20590088 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 0.7943 | nM | 9.1 | Antagonist activity against human recombinant 5HT1B receptor expressed in CHO ce... | 20590088 |
| Sodium-dependent serotonin transporter | Ki | = | 199.53 | nM | 6.7 | Displacement of [3H]citalopram from human recombinant SERT expressed in LLCPK ce... | 20590088 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 12589.25 | nM | 4.9 | Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay | 20590088 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20590088 | 10.1021/jm100482n | Rattus norvegicus | 4 |
| 20590088 | 10.1021/jm100482n | 5-hydroxytryptamine receptor 1A | 2 |
| 20590088 | 10.1021/jm100482n | 5-hydroxytryptamine receptor 1B | 2 |
| 20590088 | 10.1021/jm100482n | 5-hydroxytryptamine receptor 1D | 2 |
| 20590088 | 10.1021/jm100482n | Cytochrome P450 3A4 | 2 |
| 20590088 | 10.1021/jm100482n | Liver microsomes | 2 |
| 20590088 | 10.1021/jm100482n | Sodium-dependent serotonin transporter | 1 |
| 20590088 | 10.1021/jm100482n | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 20590088 | 10.1021/jm100482n | Cytochrome P450 2C9 | 1 |
| 20590088 | 10.1021/jm100482n | Cytochrome P450 2C19 | 1 |
| 20590088 | 10.1021/jm100482n | Cytochrome P450 1A2 | 1 |
| 20590088 | 10.1021/jm100482n | Cytochrome P450 2D6 | 1 |
| 20590088 | 10.1021/jm100482n | ADMET | 1 |
Data from ChEMBL 36 via Core Engine