Compound Detail
CHEMBL4560424
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
O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2ccc(-c3ccc(C(F)(F)F)cc3Cl)o2)C1
Basic Information
| ChEMBL ID | CHEMBL4560424 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PRCWFMSJCHHGFE-ACLYYTTKSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
429.8
MW (Da)
3.85
ALogP
5
HBA
3
HBD
86.9
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.38
Ki 1 meas. best 6.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | Ki | 6.35 | 6.35 | 446.7 | 1 |
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | IC50 | 4.38 | 4.38 | 41686.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium- and chloride-dependent GABA transporter 1 | Ki | = | 446.68 | nM | 6.35 | Inhibition of NO711 binding to mouse GAT1 expressed in HEK293 cell membranes ass... | 30376325 |
| Sodium- and chloride-dependent GABA transporter 1 | IC50 | = | 41686.94 | nM | 4.38 | Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]... | 30376325 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30376325 | 10.1021/acs.jmedchem.8b01602 | Sodium- and chloride-dependent GABA transporter 1 | 6 |
| 30376325 | 10.1021/acs.jmedchem.8b01602 | GABA transporter 4 | 2 |
| 30376325 | 10.1021/acs.jmedchem.8b01602 | GABA transporter 3 | 1 |
Data from ChEMBL 36 via Core Engine