Compound Detail
CHEMBL3427530
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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)Cn4cccn4)CC[C@@H]32)C1
Basic Information
| ChEMBL ID | CHEMBL3427530 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KTFRBKXLNKKPEA-DZXZBOGNSA-N |
5
Targets
6
Activities
2
Assay Types
7
PK Parameters
11
Publications
0
Known Names
Molecular Properties
384.6
MW (Da)
4.47
ALogP
4
HBA
1
HBD
55.1
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.03
IC50 2 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| GABA-A receptor; anion channel CHEMBL2093872 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| GABA-A receptor; agonist GABA site CHEMBL2109244 | EC50 | 6.03 | 5.935 | 945.0 | 2 |
| GABA-A receptor; alpha-1/beta-2/gamma-2 CHEMBL2095172 | EC50 | 6.01 | 6.01 | 978.7 | 1 |
| Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta CHEMBL3430899 | EC50 | 5.91 | 5.91 | 1242.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 5.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 41.67 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 81.67 | mL.min-1.kg-1 | Mus musculus |
| CL | 28.33 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 75.0 | mL.min-1.kg-1 | Mus musculus |
| F | 19.0 | % | Rattus norvegicus |
| F | 5.0 | % | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 30.0 | nM | 7.52 | Displacement of [35S]TBPS from GABA-A receptor in Sprague-Dawley rat cerebral co... | 28753313 |
| GABA-A receptor; anion channel | IC50 | = | 32.0 | nM | 7.5 | Displacement of [3H]TBPS from GABAA receptor in Sprague-Dawley rat brain cortica... | 25799373 |
| GABA-A receptor; agonist GABA site | EC50 | = | 945.0 | nM | 6.03 | Positive allosteric modulation of recombinant alpha1beta2gamma2 GABAA receptor (... | 25799373 |
| GABA-A receptor; alpha-1/beta-2/gamma-2 | EC50 | = | 978.7 | nM | 6.01 | Positive allosteric modulation of GABAA receptor alpha1beta2gamma2 (unknown orig... | 28753313 |
| Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta | EC50 | = | 1242.0 | nM | 5.91 | Positive allosteric modulation of GABAA receptor alpha4beta3delta (unknown origi... | 28753313 |
| GABA-A receptor; agonist GABA site | EC50 | = | 1458.0 | nM | 5.84 | Positive allosteric modulation of recombinant alpha4beta3delta GABAA receptor (u... | 25799373 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28753313 | 10.1021/acs.jmedchem.7b00846 | ADMET | 5 |
| 25799373 | 10.1021/acs.jmedchem.5b00032 | GABA-A receptor; agonist GABA site | 2 |
| 28753313 | 10.1021/acs.jmedchem.7b00846 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 2 |
| 28753313 | 10.1021/acs.jmedchem.7b00846 | No relevant target | 2 |
| 28753313 | 10.1021/acs.jmedchem.7b00846 | Rattus norvegicus | 2 |
| 28753313 | 10.1021/acs.jmedchem.7b00846 | Mus musculus | 2 |
| 25799373 | 10.1021/acs.jmedchem.5b00032 | GABA-A receptor; anion channel | 1 |
| 25799373 | 10.1021/acs.jmedchem.5b00032 | No relevant target | 1 |
| 28753313 | 10.1021/acs.jmedchem.7b00846 | Unchecked | 1 |
| 28753313 | 10.1021/acs.jmedchem.7b00846 | Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta | 1 |
| 28753313 | 10.1021/acs.jmedchem.7b00846 | GABA-A receptor alpha-4/beta-3/delta | 1 |
Data from ChEMBL 36 via Core Engine