Compound Detail
CHEMBL5614206
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C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnn(-c5cc(F)nc(F)c5)c4=O)CC[C@@H]32)C1
Basic Information
| ChEMBL ID | CHEMBL5614206 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GHAOOCHLXKWFCW-FRIXSPHFSA-N |
2
Targets
2
Activities
1
Assay Types
11
PK Parameters
10
Publications
0
Known Names
Molecular Properties
514.6
MW (Da)
4.30
ALogP
7
HBA
1
HBD
90.0
PSA (Ų)
0.61
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta CHEMBL3430899 | EC50 | 7.12 | 7.12 | 75.0 | 1 |
| GABA-A receptor; alpha-1/beta-2/gamma-2 CHEMBL2095172 | EC50 | 6.85 | 6.85 | 141.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6.03 | uM.hr | Rattus norvegicus |
| AUC | 24.01 | uM.hr | Rattus norvegicus |
| CL | 23.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 6.75 | mL.min-1.kg-1 | Homo sapiens |
| Cmax | 2532.0 | nM | Rattus norvegicus |
| F | 99.6 | % | Rattus norvegicus |
| T1/2 | 5.2 | hr | Rattus norvegicus |
| T1/2 | 6.58 | hr | Rattus norvegicus |
| Tmax | 2.01 | hr | Rattus norvegicus |
| Vd | 7.38 | L.kg-1 | Rattus norvegicus |
| Vd | 8.86 | L.kg-1 | Rattus norvegicus |
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 | = | 75.0 | nM | 7.12 | Positive allosteric modulation of extrasynaptic alpha4beta3delta GABA-A receptor... | 38971049 |
| GABA-A receptor; alpha-1/beta-2/gamma-2 | EC50 | = | 141.0 | nM | 6.85 | 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 | 33 |
| 38971049 | 10.1016/j.ejmech.2024.116602 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 2 |
| 38971049 | 10.1016/j.ejmech.2024.116602 | Rattus norvegicus | 2 |
| 38971049 | 10.1016/j.ejmech.2024.116602 | Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta | 2 |
| 38971049 | 10.1016/j.ejmech.2024.116602 | No relevant target | 1 |
| 38971049 | 10.1016/j.ejmech.2024.116602 | Cytochrome P450 1A2 | 1 |
| 38971049 | 10.1016/j.ejmech.2024.116602 | Cytochrome P450 2B6 | 1 |
| 38971049 | 10.1016/j.ejmech.2024.116602 | Cytochrome P450 2C9 | 1 |
| 38971049 | 10.1016/j.ejmech.2024.116602 | Cytochrome P450 2D6 | 1 |
| 38971049 | 10.1016/j.ejmech.2024.116602 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine