Compound Detail
CHEMBL1269785
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CC(C)(C)OC(=O)c1ccc2[nH]c3ccc(C#Cc4ccc5[nH]c6ccc(C(=O)OC(C)(C)C)cc6c5c4)cc3c2c1
Basic Information
| ChEMBL ID | CHEMBL1269785 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MFHJVQXEYIWUCI-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
556.7
MW (Da)
8.27
ALogP
4
HBA
2
HBD
84.2
PSA (Ų)
0.17
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; alpha-1/beta-3/gamma-2 CHEMBL2094121 | Ki | 7.52 | 7.52 | 30.0 | 1 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 CHEMBL2094120 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| GABA-A receptor; alpha-2/beta-3/gamma-2 CHEMBL2094130 | Ki | 6.91 | 6.91 | 124.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; alpha-1/beta-3/gamma-2 | Ki | = | 30.0 | nM | 7.52 | Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-ga... | 20888240 |
| GABA-A receptor; alpha-3/beta-3/gamma-2 | Ki | = | 100.0 | nM | 7.0 | Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-ga... | 20888240 |
| GABA-A receptor; alpha-2/beta-3/gamma-2 | Ki | = | 124.0 | nM | 6.91 | Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-ga... | 20888240 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20888240 | 10.1016/j.bmc.2010.08.049 | GABA-A receptor; alpha-1/beta-3/gamma-2 | 1 |
| 20888240 | 10.1016/j.bmc.2010.08.049 | GABA-A receptor; alpha-2/beta-3/gamma-2 | 1 |
| 20888240 | 10.1016/j.bmc.2010.08.049 | GABA-A receptor; alpha-3/beta-3/gamma-2 | 1 |
| 20888240 | 10.1016/j.bmc.2010.08.049 | GABA-A receptor; alpha-5/beta-3/gamma-2 | 1 |
| 20888240 | 10.1016/j.bmc.2010.08.049 | GABA-A receptor; alpha-6/beta-3/gamma-2 | 1 |
Data from ChEMBL 36 via Core Engine