Compound Detail
CHEMBL1078742
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Basic Information
| ChEMBL ID | CHEMBL1078742 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZMEHJZMEBDWMRH-LBPRGKRZSA-N |
4
Targets
4
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
315.2
MW (Da)
3.45
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.92
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.4
IC50 1 meas. best 4.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 7.3 | 7.3 | 50.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 6.37 | 6.37 | 430.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.76 | 4.76 | 17200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 36.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 4.0 | nM | 8.4 | Displacement of [3H]5HT from human 5HT transporter expressed in HEK293 cells by ... | 19647430 |
| Sodium-dependent noradrenaline transporter | Ki | = | 50.0 | nM | 7.3 | Displacement of [3H]noradrenaline from human NET receptor expressed in HEK293 ce... | 19647430 |
| Sodium-dependent dopamine transporter | Ki | = | 430.0 | nM | 6.37 | Displacement of [3H]dopamine from human DAT receptor expressed in HEK293 cells b... | 19647430 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 17200.0 | nM | 4.76 | Inhibition of human ERG | 19647430 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19647430 | 10.1016/j.bmcl.2009.07.049 | Sodium-dependent serotonin transporter | 1 |
| 19647430 | 10.1016/j.bmcl.2009.07.049 | Sodium-dependent noradrenaline transporter | 1 |
| 19647430 | 10.1016/j.bmcl.2009.07.049 | Sodium-dependent dopamine transporter | 1 |
| 19647430 | 10.1016/j.bmcl.2009.07.049 | Liver microsomes | 1 |
| 19647430 | 10.1016/j.bmcl.2009.07.049 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine