Compound Detail
CHEMBL446084
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Basic Information
| ChEMBL ID | CHEMBL446084 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WIQRCHMSJFFONW-OAHLLOKOSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
295.3
MW (Da)
4.17
ALogP
2
HBA
1
HBD
35.2
PSA (Ų)
0.90
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.89
Ki 3 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 7.58 | 7.58 | 26.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 5.7 | 5.7 | 1995.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 5.44 | 5.44 | 3661.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 5.15 | 5.15 | 7133.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 5.13 | 5.13 | 7490.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 13.0 | nM | 7.89 | Inhibition of [3H]5HT from human recombinant SERT expressed in HEK293 cells | 19014888 |
| Sodium-dependent serotonin transporter | Ki | = | 26.0 | nM | 7.58 | Displacement of [125I]RTI55 from human recombinant SERT expressed in HEK293 cell... | 19014888 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 1995.0 | nM | 5.7 | Inhibition of [3H]NE from human recombinant NET expressed in HEK293 cells | 19014888 |
| Sodium-dependent dopamine transporter | Ki | = | 3661.0 | nM | 5.44 | Displacement of [125I]RTI55 from human recombinant DAT expressed in HEK293 cells | 19014888 |
| Sodium-dependent dopamine transporter | IC50 | = | 7133.0 | nM | 5.15 | Inhibition of [3H]DA from human recombinant DAT expressed in HEK293 cells | 19014888 |
| Sodium-dependent noradrenaline transporter | Ki | = | 7490.0 | nM | 5.13 | Displacement of [125I]RTI55 from human recombinant NET expressed in HEK293 cells | 19014888 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19014888 | 10.1016/j.bmc.2008.10.065 | Sodium-dependent dopamine transporter | 2 |
| 19014888 | 10.1016/j.bmc.2008.10.065 | Sodium-dependent serotonin transporter | 2 |
| 19014888 | 10.1016/j.bmc.2008.10.065 | Sodium-dependent noradrenaline transporter | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 19014888 | 10.1016/j.bmc.2008.10.065 | 3',5'-cyclic-AMP phosphodiesterase 4D | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine