Compound Detail
CHEMBL2337594
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Basic Information
| ChEMBL ID | CHEMBL2337594 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UUSPTDRDECONSP-YOEHRIQHSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
287.8
MW (Da)
4.07
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.92
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.7
Ki 1 meas. best 6.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 7.5 | 7.5 | 31.6 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 6.9 | 6.9 | 125.9 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 6.6 | 6.6 | 251.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter | IC50 | = | 1.995 | nM | 8.7 | Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibi... | 23347683 |
| Sodium-dependent serotonin transporter | IC50 | = | 31.62 | nM | 7.5 | Inhibition of human recombinant SERT expressed in HEK293 cells assessed as inhib... | 23347683 |
| Sodium-dependent dopamine transporter | Ki | = | 125.89 | nM | 6.9 | Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 ce... | 23347683 |
| Cytochrome P450 2D6 | IC50 | = | 251.19 | nM | 6.6 | Inhibition of human recombinant CYP2D6 by luminescence assay | 23347683 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23347683 | 10.1016/j.bmcl.2012.12.061 | ADMET | 2 |
| 23347683 | 10.1016/j.bmcl.2012.12.061 | Liver microsomes | 2 |
| 23347683 | 10.1016/j.bmcl.2012.12.061 | Unchecked | 2 |
| 23347683 | 10.1016/j.bmcl.2012.12.061 | Sodium-dependent serotonin transporter | 1 |
| 23347683 | 10.1016/j.bmcl.2012.12.061 | Sodium-dependent noradrenaline transporter | 1 |
| 23347683 | 10.1016/j.bmcl.2012.12.061 | Cytochrome P450 2D6 | 1 |
| 23347683 | 10.1016/j.bmcl.2012.12.061 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine