Compound Detail
CHEMBL2029052
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CNCC[C@H](Oc1cccc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc12)c1cccs1
Basic Information
| ChEMBL ID | CHEMBL2029052 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GRIXJAFEBWYBJE-ANUWOGMRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
489.6
MW (Da)
1.90
ALogP
9
HBA
5
HBD
137.7
PSA (Ų)
0.31
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 5.84 | 5.84 | 1459.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 5.26 | 5.26 | 5454.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 1459.0 | nM | 5.84 | Ability to inhibit [3H]paroxetine binding to cloned human serotonin (5-HT) trans... | 15177457 |
| Sodium-dependent noradrenaline transporter | Ki | = | 5454.0 | nM | 5.26 | Ability to inhibit [3H]nisoxetine binding to cloned human norepinephrine (NE) tr... | 15177457 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15177457 | 10.1016/j.bmcl.2004.04.066 | Sodium-dependent serotonin transporter | 1 |
| 15177457 | 10.1016/j.bmcl.2004.04.066 | Sodium-dependent noradrenaline transporter | 1 |
| 15177457 | 10.1016/j.bmcl.2004.04.066 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine