Compound Detail
CHEMBL5613589
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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(-c5nccs5)c4=O)CC[C@@H]32)C1
Basic Information
| ChEMBL ID | CHEMBL5613589 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KOMQWBDSZPBRTP-ZKLYXDDBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
484.7
MW (Da)
4.08
ALogP
8
HBA
1
HBD
90.0
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta CHEMBL3430899 | EC50 | 6.9 | 6.9 | 126.0 | 1 |
| GABA-A receptor; alpha-1/beta-2/gamma-2 CHEMBL2095172 | EC50 | 6.48 | 6.48 | 330.0 | 1 |
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 | = | 126.0 | nM | 6.9 | Positive allosteric modulation of extrasynaptic alpha4beta3delta GABA-A receptor... | 38971049 |
| GABA-A receptor; alpha-1/beta-2/gamma-2 | EC50 | = | 330.0 | nM | 6.48 | 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 | 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