Compound Detail
CHEMBL1995111
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
Basic Information
| ChEMBL ID | CHEMBL1995111 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OQEBBZSWEGYTPG-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
103.1
MW (Da)
-0.19
ALogP
2
HBA
2
HBD
63.3
PSA (Ų)
0.51
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA transporter 3 CHEMBL5205 | IC50 | 4.33 | 4.33 | 46773.5 | 1 |
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | IC50 | 4.3 | 4.3 | 50118.7 | 1 |
| GABA transporter 4 CHEMBL3699 | IC50 | 4.08 | 4.08 | 83176.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA transporter 3 | IC50 | = | 46773.51 | nM | 4.33 | Inhibition of GABA uptake at murine GAT-2 expressed in HEK293 cells | 23770450 |
| Sodium- and chloride-dependent GABA transporter 1 | IC50 | = | 50118.72 | nM | 4.3 | Inhibition of GABA uptake at murine GAT-1 expressed in HEK293 cells | 23770450 |
| GABA transporter 4 | IC50 | = | 83176.38 | nM | 4.08 | Inhibition of GABA uptake at murine GAT-3 expressed in HEK293 cells | 23770450 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21314199 | 10.1021/jf8031364 | Tobacco mosaic virus | 20 |
| - | 10.1016/j.cropro.2009.02.005 | Phytophthora capsici | 6 |
| - | 10.1016/j.cropro.2009.03.014 | Botrytis cinerea | 4 |
| - | 10.1016/j.cropro.2009.03.014 | Saccharomyces cerevisiae | 3 |
| - | 10.1016/j.cropro.2009.02.005 | Cucurbita pepo | 2 |
| 23770450 | 10.1016/j.ejmech.2013.04.063 | GABA transporter 4 | 1 |
| 23770450 | 10.1016/j.ejmech.2013.04.063 | GABA transporter 3 | 1 |
| 23770450 | 10.1016/j.ejmech.2013.04.063 | GABA transporter 2 | 1 |
| 23770450 | 10.1016/j.ejmech.2013.04.063 | Sodium- and chloride-dependent GABA transporter 1 | 1 |
Data from ChEMBL 36 via Core Engine