Compound Detail
CHEMBL4174166
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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]3[C@@H](OC(=O)c3c(F)c(F)c(N=[N+]=[N-])c(F)c3F)C[C@]12C
Basic Information
| ChEMBL ID | CHEMBL4174166 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AWNCAUIWMWPQMB-WOEDLXMYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
551.6
MW (Da)
6.93
ALogP
5
HBA
1
HBD
112.4
PSA (Ų)
0.11
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; alpha-1/beta-2/gamma-2 CHEMBL2095172 | EC50 | 7.16 | 6.73 | 70.0 | 2 |
| Anura CHEMBL613477 | EC50 | 6.14 | 6.14 | 720.0 | 1 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 CHEMBL2094121 | EC50 | 6.11 | 6.11 | 770.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; alpha-1/beta-2/gamma-2 | EC50 | = | 70.0 | nM | 7.16 | Positive allosteric modulation of human GABAA receptor alpha1beta2gamma2L expres... | 28505538 |
| GABA-A receptor; alpha-1/beta-2/gamma-2 | EC50 | = | 500.0 | nM | 6.3 | Positive allosteric modulation of human GABAA receptor alpha1beta2gamma2L expres... | 28505538 |
| Anura | EC50 | = | 720.0 | nM | 6.14 | Anesthetic activity in tadpole assessed as loss of righting reflexes | 28505538 |
| GABA-A receptor; alpha-1/beta-3/gamma-2 | EC50 | = | 770.0 | nM | 6.11 | Displacement of [3H]muscimol from human GABAA receptor alpha1beta3gamma2 express... | 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