Compound Detail
CHEMBL4289242
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
COc1ccc(C(/C=C/CN2CCC[C@H](C(=O)O)C2)(c2ccc(OC)cc2)c2ccc3sccc3c2)cc1
Basic Information
| ChEMBL ID | CHEMBL4289242 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BCLUMDBGGSYAHR-UZJKPBDZSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
527.7
MW (Da)
6.61
ALogP
5
HBA
1
HBD
59.0
PSA (Ų)
0.20
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.55
Ki 1 meas. best 5.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA transporter 4 CHEMBL3699 | IC50 | 5.55 | 5.545 | 2818.4 | 2 |
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | Ki | 5.14 | 5.14 | 7244.4 | 1 |
| Sodium- and chloride-dependent GABA transporter 1 CHEMBL5445 | IC50 | 4.85 | 4.85 | 14125.4 | 1 |
| GABA transporter 3 CHEMBL5205 | IC50 | 4.63 | 4.63 | 23442.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA transporter 4 | IC50 | = | 2818.38 | nM | 5.55 | Inhibition of mouse GAT3 expressed in HEK293 cells assessed as reduction in [3H]... | 30442505 |
| GABA transporter 4 | IC50 | = | 2884.03 | nM | 5.54 | Inhibition of mouse GAT4 expressed in HEK293 cells assessed as reduction in [3H]... | 30442505 |
| Sodium- and chloride-dependent GABA transporter 1 | Ki | = | 7244.36 | nM | 5.14 | Displacement of NO711 from mouse GAT1 expressed in stable HEK293 cells preincuba... | 30442505 |
| Sodium- and chloride-dependent GABA transporter 1 | IC50 | = | 14125.38 | nM | 4.85 | Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]... | 30442505 |
| GABA transporter 3 | IC50 | = | 23442.29 | nM | 4.63 | Inhibition of mouse GAT2 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