Compound Detail
CHEMBL5613388
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COc1cccc(-n2ncn(CC(=O)[C@H]3CC[C@H]4[C@@H]5CC[C@@H]6C[C@](C)(O)CC[C@@H]6[C@H]5CC[C@]34C)c2=O)c1
Basic Information
| ChEMBL ID | CHEMBL5613388 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GNSCYBCYYRXYSM-WZGZVYKRSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
507.7
MW (Da)
4.63
ALogP
7
HBA
1
HBD
86.3
PSA (Ų)
0.64
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta CHEMBL3430899 | EC50 | 7.68 | 7.68 | 21.0 | 1 |
| GABA-A receptor; alpha-1/beta-2/gamma-2 CHEMBL2095172 | EC50 | 7.58 | 7.58 | 26.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 176.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 24.0 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta | EC50 | = | 21.0 | nM | 7.68 | Positive allosteric modulation of extrasynaptic alpha4beta3delta GABA-A receptor... | 38971049 |
| GABA-A receptor; alpha-1/beta-2/gamma-2 | EC50 | = | 26.0 | nM | 7.58 | Positive allosteric modulation of synaptic alpha1beta2gamma2 GABA-A receptor (un... | 38971049 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38971049 | 10.1016/j.ejmech.2024.116602 | ADMET | 4 |
| 38971049 | 10.1016/j.ejmech.2024.116602 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 2 |
| 38971049 | 10.1016/j.ejmech.2024.116602 | Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta | 2 |
Data from ChEMBL 36 via Core Engine