Compound Detail
CHEMBL1258879
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Basic Information
| ChEMBL ID | CHEMBL1258879 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NNTYWLSMUTYNRH-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
1
PK Parameters
10
Publications
0
Known Names
Molecular Properties
433.5
MW (Da)
4.20
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 10.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 10.3 | 9.66 | 0.1 | 2 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 8.74 | 8.74 | 1.8 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 8.5 | 8.5 | 3.2 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 7.58 | 7.58 | 26.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 5.69 | 5.69 | 2060.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 39600.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 0.0504 | nM | 10.3 | Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells | 20801650 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 0.951 | nM | 9.02 | Binding affinity to human 5HT1A receptor expressed in HeLa cells by scintillatio... | 20801650 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 1.83 | nM | 8.74 | Binding affinity to human 5HT2A receptor | 20801650 |
| D(2) dopamine receptor | Ki | = | 3.18 | nM | 8.5 | Displacement of [3H]-Spiperone from human dopamine D2L receptor expressed in CHO... | 20801650 |
| Sodium-dependent serotonin transporter | Ki | = | 26.0 | nM | 7.58 | Displacement of [3H]-citalopram from human serotonin transporter expressed in HE... | 20801650 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 2060.0 | nM | 5.69 | Displacement of [3H]dofetilide from human ERG | 20801650 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20801650 | 10.1016/j.bmcl.2010.08.023 | Mus musculus | 5 |
| 20801650 | 10.1016/j.bmcl.2010.08.023 | Rattus norvegicus | 4 |
| 20801650 | 10.1016/j.bmcl.2010.08.023 | D(2) dopamine receptor | 3 |
| 20801650 | 10.1016/j.bmcl.2010.08.023 | 5-hydroxytryptamine receptor 1A | 2 |
| 20801650 | 10.1016/j.bmcl.2010.08.023 | Sodium-dependent serotonin transporter | 2 |
| 20801650 | 10.1016/j.bmcl.2010.08.023 | Unchecked | 2 |
| 20801650 | 10.1016/j.bmcl.2010.08.023 | 5-hydroxytryptamine receptor 2A | 1 |
| 20801650 | 10.1016/j.bmcl.2010.08.023 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 20801650 | 10.1016/j.bmcl.2010.08.023 | Liver microsomes | 1 |
| 20801650 | 10.1016/j.bmcl.2010.08.023 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine