Compound Detail
CHEMBL557868
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CNC[C@@H](O)[C@H](c1cccc(F)c1)n1c(=O)n(-c2ccccc2)c2cccc(F)c21
Basic Information
| ChEMBL ID | CHEMBL557868 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HNVLFSMNTLSQDR-RTWAWAEBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
409.4
MW (Da)
3.24
ALogP
5
HBA
2
HBD
59.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 7.04 | 7.04 | 91.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter | IC50 | = | 91.9 | nM | 7.04 | Inhibition of [3H]norepinephrine uptake at human NET expressed in MDCK-Net6 cell... | 19722525 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19722525 | 10.1021/jm900888c | Sodium-dependent serotonin transporter | 1 |
| 19722525 | 10.1021/jm900888c | Sodium-dependent noradrenaline transporter | 1 |
| 19722525 | 10.1021/jm900888c | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine