Compound Detail
CHEMBL201559
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Basic Information
| ChEMBL ID | CHEMBL201559 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NMIWQCPJXNFYRR-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
400.3
MW (Da)
5.23
ALogP
4
HBA
0
HBD
54.0
PSA (Ų)
0.43
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; alpha-5/beta-3/gamma-2 CHEMBL2094122 | Ki | 8.55 | 8.55 | 2.8 | 1 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 CHEMBL2094121 | Ki | 8.34 | 8.34 | 4.6 | 1 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 CHEMBL2094120 | Ki | 8.12 | 8.12 | 7.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; alpha-5/beta-3/gamma-2 | Ki | = | 2.8 | nM | 8.55 | Displacement of [3H]Ro-151788 from human recombinant GABAA alpha5 in combination... | 16392789 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 | Ki | = | 4.6 | nM | 8.34 | Displacement of [3H]-Ro15-1788 from human recombinant GABAA alpha1 in combinatio... | 16392789 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 | Ki | = | 7.6 | nM | 8.12 | Displacement of [3H]Ro-151788 from human recombinant GABAA alpha3 in combination... | 16392789 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16392789 | 10.1021/jm051065l | GABA-A receptor; alpha-1/beta-3/gamma-2 | 2 |
| 16392789 | 10.1021/jm051065l | GABA-A receptor; alpha-3/beta-3/gamma-2 | 2 |
| 16392789 | 10.1021/jm051065l | GABA-A receptor; alpha-5/beta-3/gamma-2 | 2 |
| 16392789 | 10.1021/jm051065l | GABA-A receptor; alpha-2/beta-3/gamma-2 | 1 |
Data from ChEMBL 36 via Core Engine