Compound Detail
CHEMBL3427539
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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)Cn4cc5ccccc5n4)CC[C@@H]32)C1
Basic Information
| ChEMBL ID | CHEMBL3427539 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LMJMBPXKXWIKQK-MOYGJMECSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
434.6
MW (Da)
5.63
ALogP
4
HBA
1
HBD
55.1
PSA (Ų)
0.68
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.72
IC50 2 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; anion channel CHEMBL2093872 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| GABA-A receptor; agonist GABA site CHEMBL2109244 | EC50 | 5.72 | 5.66 | 1902.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; anion channel | IC50 | = | 11.0 | nM | 7.96 | Displacement of [3H]TBPS from GABAA receptor in Sprague-Dawley rat brain cortica... | 25799373 |
| Unchecked | IC50 | = | 30.0 | nM | 7.52 | Steroid Inhibition of TBPS Binding: TBPS binding assays using rat brain cortical... | - |
| GABA-A receptor; agonist GABA site | EC50 | = | 1902.0 | nM | 5.72 | Positive allosteric modulation of recombinant alpha1beta2gamma2 GABAA receptor (... | 25799373 |
| GABA-A receptor; agonist GABA site | EC50 | = | 2523.0 | nM | 5.6 | Positive allosteric modulation of recombinant alpha4beta3delta GABAA receptor (u... | 25799373 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25799373 | 10.1021/acs.jmedchem.5b00032 | GABA-A receptor; agonist GABA site | 2 |
| 25799373 | 10.1021/acs.jmedchem.5b00032 | GABA-A receptor; anion channel | 1 |
| 25799373 | 10.1021/acs.jmedchem.5b00032 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine