Compound Detail
CHEMBL4103198
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Cc1ccn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)n1
Basic Information
| ChEMBL ID | CHEMBL4103198 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HIFGJRFHVCLSBW-GVKWWOCJSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
398.6
MW (Da)
4.78
ALogP
4
HBA
1
HBD
55.1
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 45.0 | nM | 7.35 | Displacement of [35S]TBPS from GABA-A receptor in Sprague-Dawley rat cerebral co... | 28753313 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28753313 | 10.1021/acs.jmedchem.7b00846 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 2 |
| 28753313 | 10.1021/acs.jmedchem.7b00846 | Unchecked | 1 |
| 28753313 | 10.1021/acs.jmedchem.7b00846 | Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta | 1 |
| 28753313 | 10.1021/acs.jmedchem.7b00846 | GABA-A receptor alpha-4/beta-3/delta | 1 |
Data from ChEMBL 36 via Core Engine