Compound Detail
CHEMBL4080678
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Cc1cnnn1CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL4080678 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FYKXKSHDWOPKIU-DZXZBOGNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
399.6
MW (Da)
4.18
ALogP
5
HBA
1
HBD
68.0
PSA (Ų)
0.83
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; alpha-1/beta-2/gamma-2 CHEMBL2095172 | EC50 | 5.79 | 5.79 | 1604.0 | 1 |
| Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta CHEMBL3430899 | EC50 | 5.7 | 5.7 | 2012.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; alpha-1/beta-2/gamma-2 | EC50 | = | 1604.0 | nM | 5.79 | Positive allosteric modulation of GABAA receptor alpha1beta2gamma2 (unknown orig... | 28753313 |
| Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta | EC50 | = | 2012.0 | nM | 5.7 | Positive allosteric modulation of GABAA receptor alpha4beta3delta (unknown origi... | 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