Compound Detail
CHEMBL402999
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Basic Information
| ChEMBL ID | CHEMBL402999 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RLOLTHVCQCDNSF-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
276.4
MW (Da)
1.40
ALogP
3
HBA
1
HBD
55.6
PSA (Ų)
0.82
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter | IC50 | = | 180.0 | nM | 6.75 | Inhibition of human NET | 18207394 |
| Sodium-dependent serotonin transporter | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of human SERT | 18207394 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18207394 | 10.1016/j.bmcl.2008.01.011 | Sodium-dependent noradrenaline transporter | 1 |
| 18207394 | 10.1016/j.bmcl.2008.01.011 | Sodium-dependent serotonin transporter | 1 |
| 18207394 | 10.1016/j.bmcl.2008.01.011 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine