Compound Detail
CHEMBL4436249
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O=C(O)[C@H]1CNC[C@@H](CCN/N=C/c2ccc(-c3ccc(C(F)(F)F)cc3Cl)o2)C1
Basic Information
| ChEMBL ID | CHEMBL4436249 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DEHACTOQOBDPGQ-RQPXNKNVSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
443.9
MW (Da)
4.24
ALogP
5
HBA
3
HBD
86.9
PSA (Ų)
0.34
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 4.38
Ki 1 meas. best 6.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | Ki | 6.21 | 6.21 | 616.6 | 1 |
| GABA transporter 4 CHEMBL3699 | IC50 | 4.38 | 4.305 | 41686.9 | 2 |
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | IC50 | 4.35 | 4.35 | 44668.4 | 1 |
| GABA transporter 3 CHEMBL5205 | IC50 | 4.27 | 4.27 | 53703.2 | 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 | = | 616.6 | nM | 6.21 | Inhibition of NO711 binding to mouse GAT1 expressed in HEK293 cell membranes ass... | 30376325 |
| GABA transporter 4 | IC50 | = | 41686.94 | nM | 4.38 | Inhibition of mouse GAT4 expressed in HEK293 cells assessed as reduction in [3H]... | 30376325 |
| Sodium- and chloride-dependent GABA transporter 1 | IC50 | = | 44668.36 | nM | 4.35 | Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]... | 30376325 |
| GABA transporter 3 | IC50 | = | 53703.18 | nM | 4.27 | Inhibition of mouse GAT2 expressed in HEK293 cells assessed as reduction in [3H]... | 30376325 |
| GABA transporter 4 | IC50 | = | 58884.37 | nM | 4.23 | Inhibition of mouse GAT3 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