Compound Detail
CHEMBL4537310
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O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)o2)C1
Basic Information
| ChEMBL ID | CHEMBL4537310 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZNIIBSXZJZZIGX-BQSCGJQXSA-N |
2
Targets
5
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
463.4
MW (Da)
4.22
ALogP
5
HBA
3
HBD
86.9
PSA (Ų)
0.34
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas.
Kd 2 meas. best 7.24
Ki 1 meas. best 6.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL1903 | Kd | 7.24 | 7.025 | 57.7 | 2 |
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | Ki | 6.61 | 6.61 | 245.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium- and chloride-dependent GABA transporter 1 | Kd | = | 57.7 | nM | 7.24 | Non-competitive inhibition of human GAT1 expressed in COS cells assessed as redu... | 30376325 |
| Sodium- and chloride-dependent GABA transporter 1 | Kd | = | 154.2 | nM | 6.81 | Non-competitive inhibition of human GAT1 expressed in COS cells assessed as redu... | 30376325 |
| Sodium- and chloride-dependent GABA transporter 1 | Ki | = | 245.47 | nM | 6.61 | Inhibition of NO711 binding to mouse GAT1 expressed in HEK293 cell membranes ass... | 30376325 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30376325 | 10.1021/acs.jmedchem.8b01602 | Sodium- and chloride-dependent GABA transporter 1 | 14 |
| 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