Compound Detail
CHEMBL449015
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Basic Information
| ChEMBL ID | CHEMBL449015 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WNTGIUMXZUDPIG-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
382.6
MW (Da)
3.99
ALogP
5
HBA
1
HBD
49.4
PSA (Ų)
0.73
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 6.28 | 6.28 | 530.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 3.0 | nM | 8.52 | Inhibition of [3H]5HT reuptake at human serotonin transporter expressed in HEK29... | 18571404 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 530.0 | nM | 6.28 | Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HE... | 18571404 |
| Sodium-dependent dopamine transporter | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 ... | 18571404 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18571404 | 10.1016/j.bmcl.2008.06.001 | Caco-2 | 2 |
| 18571404 | 10.1016/j.bmcl.2008.06.001 | Sodium-dependent serotonin transporter | 1 |
| 18571404 | 10.1016/j.bmcl.2008.06.001 | Sodium-dependent dopamine transporter | 1 |
| 18571404 | 10.1016/j.bmcl.2008.06.001 | Sodium-dependent noradrenaline transporter | 1 |
Data from ChEMBL 36 via Core Engine