Compound Detail
CHEMBL3427547
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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)Cn4cc5ncccc5n4)CC[C@@H]32)C1
Basic Information
| ChEMBL ID | CHEMBL3427547 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BTLWEEGNXUJKKB-GDKCFQAPSA-N |
3
Targets
3
Activities
2
Assay Types
5
PK Parameters
8
Publications
0
Known Names
Molecular Properties
435.6
MW (Da)
5.02
ALogP
5
HBA
1
HBD
68.0
PSA (Ų)
0.73
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.46
IC50 1 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; anion channel CHEMBL2093872 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| GABA-A receptor; agonist GABA site CHEMBL2109244 | EC50 | 6.46 | 6.46 | 343.0 | 1 |
| GABA-A receptor; alpha-1/beta-2/gamma-2 CHEMBL2095172 | EC50 | 5.82 | 5.82 | 1500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4.5 | mL.min-1.kg-1 | Homo sapiens |
| CL | 55.67 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 60.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 73.33 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 1.5 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; anion channel | IC50 | = | 6.0 | nM | 8.22 | Displacement of [3H]TBPS from GABAA receptor in Sprague-Dawley rat brain cortica... | 25799373 |
| GABA-A receptor; agonist GABA site | EC50 | = | 343.0 | nM | 6.46 | Positive allosteric modulation of recombinant alpha4beta3delta GABAA receptor (u... | 25799373 |
| GABA-A receptor; alpha-1/beta-2/gamma-2 | EC50 | = | 1500.0 | nM | 5.82 | The biochemical evaluation of the exemplary compounds : This assay is not specif... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25799373 | 10.1021/acs.jmedchem.5b00032 | No relevant target | 3 |
| 25799373 | 10.1021/acs.jmedchem.5b00032 | GABA-A receptor; agonist GABA site | 2 |
| 25799373 | 10.1021/acs.jmedchem.5b00032 | Liver microsome | 2 |
| 25799373 | 10.1021/acs.jmedchem.5b00032 | Rattus norvegicus | 2 |
| 25799373 | 10.1021/acs.jmedchem.5b00032 | GABA-A receptor; anion channel | 1 |
| 25799373 | 10.1021/acs.jmedchem.5b00032 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 1 |
| 25799373 | 10.1021/acs.jmedchem.5b00032 | Liver | 1 |
| 25799373 | 10.1021/acs.jmedchem.5b00032 | Nucleic Acid | 1 |
Data from ChEMBL 36 via Core Engine