Compound Detail
CHEMBL284418
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CCOC(=O)[C@@H]1C[C@@H](C(=O)OCC)CN(C(=O)C(=O)c2c[nH]c3ccccc23)C1
Basic Information
| ChEMBL ID | CHEMBL284418 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RBMPSWHARBABOC-ZIAGYGMSSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
400.4
MW (Da)
1.94
ALogP
6
HBA
1
HBD
105.8
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; alpha-2/beta-3/gamma-2 CHEMBL2094130 | Ki | 6.7 | 6.7 | 200.0 | 1 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 CHEMBL2094120 | Ki | 6.6 | 6.6 | 250.0 | 1 |
| GABA-A receptor; alpha-1/beta-2/gamma-2 CHEMBL2095172 | Ki | 6.4 | 6.4 | 400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; alpha-2/beta-3/gamma-2 | Ki | = | 200.0 | nM | 6.7 | Binding affinity evaluated by ability to displace [3H]-Ro-15-1788 from recombina... | 10890169 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 | Ki | = | 250.0 | nM | 6.6 | Binding affinity evaluated by ability to displace [3H]Ro-151788 from recombinant... | 10890169 |
| GABA-A receptor; alpha-1/beta-2/gamma-2 | Ki | = | 400.0 | nM | 6.4 | Binding affinity evaluated by ability to displace [3H]Ro-151788 from recombinant... | 10890169 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10890169 | 10.1016/s0960-894x(00)00245-6 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 1 |
| 10890169 | 10.1016/s0960-894x(00)00245-6 | GABA-A receptor; alpha-2/beta-3/gamma-2 | 1 |
| 10890169 | 10.1016/s0960-894x(00)00245-6 | GABA-A receptor; alpha-3/beta-3/gamma-2 | 1 |
Data from ChEMBL 36 via Core Engine