Compound Detail
CHEMBL5612649
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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(-c5cccc(F)c5)c4=O)CC[C@@H]32)C1
Basic Information
| ChEMBL ID | CHEMBL5612649 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VHOGFMRQAMDUFQ-BYRLDAIPSA-N |
3
Targets
3
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
495.6
MW (Da)
4.76
ALogP
6
HBA
1
HBD
77.1
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.0
IC50 1 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; anion channel CHEMBL1907607 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta CHEMBL3430899 | EC50 | 8.0 | 8.0 | 10.0 | 1 |
| GABA-A receptor; alpha-1/beta-2/gamma-2 CHEMBL2095172 | EC50 | 7.25 | 7.25 | 56.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 44.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 3.9 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; anion channel | IC50 | = | 1.2 | nM | 8.92 | Inhibition of [35S]TBPS binding to GABA-A receptor in Sprague-Dawley rat brain c... | 38971049 |
| Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta | EC50 | = | 10.0 | nM | 8.0 | Positive allosteric modulation of extrasynaptic alpha4beta3delta GABA-A receptor... | 38971049 |
| GABA-A receptor; alpha-1/beta-2/gamma-2 | EC50 | = | 56.0 | nM | 7.25 | 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 | 7 |
| 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 |
| 38971049 | 10.1016/j.ejmech.2024.116602 | GABA-A receptor; anion channel | 1 |
Data from ChEMBL 36 via Core Engine