Compound Detail
CHEMBL4081622
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COc1cnn(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)c1
Basic Information
| ChEMBL ID | CHEMBL4081622 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZFMWNJINDHCOEY-NYBDTYKHSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
414.6
MW (Da)
4.48
ALogP
5
HBA
1
HBD
64.3
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.75
IC50 1 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| GABA-A receptor; alpha-1/beta-2/gamma-2 CHEMBL2095172 | EC50 | 5.75 | 5.75 | 1760.0 | 1 |
| Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta CHEMBL3430899 | EC50 | 5.69 | 5.69 | 2052.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 28.0 | nM | 7.55 | Displacement of [35S]TBPS from GABA-A receptor in Sprague-Dawley rat cerebral co... | 28753313 |
| GABA-A receptor; alpha-1/beta-2/gamma-2 | EC50 | = | 1760.0 | nM | 5.75 | Positive allosteric modulation of GABAA receptor alpha1beta2gamma2 (unknown orig... | 28753313 |
| Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta | EC50 | = | 2052.0 | nM | 5.69 | 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