Compound Detail
CHEMBL3403564
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
CN(CCOC(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)[C@H]1CCCC[C@H]1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3403564 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTIZULDALLMMIY-RTWAWAEBSA-N |
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
503.5
MW (Da)
6.41
ALogP
3
HBA
1
HBD
49.8
PSA (Ų)
0.42
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 4.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA transporter 2 CHEMBL4228 | IC50 | 4.05 | 4.045 | 90000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA transporter 2 | IC50 | = | 90000.0 | nM | 4.05 | Inhibition of mouse mGAT2 expressed in HEK293 cells assessed as inhibition of [3... | 25882526 |
| GABA transporter 2 | IC50 | = | 91201.08 | nM | 4.04 | Inhibition of mouse mGAT2 expressed in HEK293 cells assessed as inhibition of [3... | 25882526 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25882526 | 10.1016/j.bmc.2015.03.060 | GABA transporter 2 | 2 |
| 25882526 | 10.1016/j.bmc.2015.03.060 | Sodium- and chloride-dependent GABA transporter 1 | 2 |
| 25882526 | 10.1016/j.bmc.2015.03.060 | GABA transporter 3 | 2 |
| 25882526 | 10.1016/j.bmc.2015.03.060 | GABA transporter 4 | 2 |
Data from ChEMBL 36 via Core Engine