Compound Detail
CHEMBL4278924
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COc1ccc(C(/C=C/CN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccc3c(c2)OCO3)cc1
Basic Information
| ChEMBL ID | CHEMBL4278924 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KVDSFFBOMXAIBM-AYSLTRBKSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
515.6
MW (Da)
5.12
ALogP
6
HBA
1
HBD
77.5
PSA (Ų)
0.31
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.5
Ki 1 meas. best 5.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA transporter 4 CHEMBL3699 | IC50 | 5.5 | 5.245 | 3162.3 | 2 |
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | Ki | 5.06 | 5.06 | 8709.6 | 1 |
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | IC50 | 4.55 | 4.55 | 28183.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA transporter 4 | IC50 | = | 3162.28 | nM | 5.5 | Inhibition of mouse GAT4 expressed in HEK293 cells assessed as reduction in [3H]... | 30442505 |
| Sodium- and chloride-dependent GABA transporter 1 | Ki | = | 8709.64 | nM | 5.06 | Displacement of NO711 from mouse GAT1 expressed in stable HEK293 cells preincuba... | 30442505 |
| GABA transporter 4 | IC50 | = | 10232.93 | nM | 4.99 | Inhibition of mouse GAT3 expressed in HEK293 cells assessed as reduction in [3H]... | 30442505 |
| Sodium- and chloride-dependent GABA transporter 1 | IC50 | = | 28183.83 | nM | 4.55 | Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]... | 30442505 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30442505 | 10.1016/j.bmc.2018.11.002 | Sodium- and chloride-dependent GABA transporter 1 | 2 |
| 30442505 | 10.1016/j.bmc.2018.11.002 | GABA transporter 4 | 2 |
| 30442505 | 10.1016/j.bmc.2018.11.002 | GABA transporter 3 | 1 |
Data from ChEMBL 36 via Core Engine