Compound Detail
CHEMBL4163464
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CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C3(C[C@]12C)N=N3
Basic Information
| ChEMBL ID | CHEMBL4163464 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTYPPDSIUKPGGA-NHQGGFKJSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
344.5
MW (Da)
4.37
ALogP
4
HBA
1
HBD
62.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Anura CHEMBL613477 | EC50 | 6.96 | 6.96 | 110.0 | 1 |
| GABA-A receptor; alpha-1/beta-2/gamma-2 CHEMBL2095172 | EC50 | 6.7 | 6.305 | 200.0 | 2 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 CHEMBL2094121 | EC50 | 6.6 | 6.6 | 250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Anura | EC50 | = | 110.0 | nM | 6.96 | Anesthetic activity in tadpole assessed as loss of righting reflexes | 28505538 |
| GABA-A receptor; alpha-1/beta-2/gamma-2 | EC50 | = | 200.0 | nM | 6.7 | Positive allosteric modulation of human GABAA receptor alpha1beta2gamma2L expres... | 28505538 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 | EC50 | = | 250.0 | nM | 6.6 | Displacement of [3H]muscimol from human GABAA receptor alpha1beta3gamma2 express... | 28505538 |
| GABA-A receptor; alpha-1/beta-2/gamma-2 | EC50 | = | 1230.0 | nM | 5.91 | Positive allosteric modulation of human GABAA receptor alpha1beta2gamma2L expres... | 28505538 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28505538 | 10.1016/j.ejmech.2017.04.043 | GABA-A receptor; alpha-1/beta-3/gamma-2 | 5 |
| 28505538 | 10.1016/j.ejmech.2017.04.043 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 3 |
| 28505538 | 10.1016/j.ejmech.2017.04.043 | Anura | 3 |
Data from ChEMBL 36 via Core Engine