Compound Detail
CHEMBL1790275
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CC1(C)CN([C@H]2C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](C(=O)CSC#N)[C@@]5(C)CC(=O)[C@@H]43)C[C@@H]2O)CCO1
Basic Information
| ChEMBL ID | CHEMBL1790275 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QQVVHVOYABOLMH-JDOQEMNXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
502.7
MW (Da)
4.06
ALogP
7
HBA
1
HBD
90.6
PSA (Ų)
0.58
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; anion channel CHEMBL1907607 | IC50 | 6.5 | 6.5 | 316.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; anion channel | IC50 | = | 316.0 | nM | 6.5 | The concentration required to inhibit 50% of binding of [35S]TBPS to Gamma-amino... | 9171876 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9171876 | 10.1021/jm960733n | Mus musculus | 2 |
| 9171876 | 10.1021/jm960733n | GABA-A receptor; anion channel | 1 |
Data from ChEMBL 36 via Core Engine