Compound Detail
CHEMBL114232
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CCO/C(O)=C1\C(C)=NC(=S)N(C(=O)OC2CCN(Cc3ccccc3)CC2)C1c1ccccc1C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL114232 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SIIMYHKMMDKZOK-WJTDDFOZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
561.6
MW (Da)
6.42
ALogP
6
HBA
1
HBD
74.6
PSA (Ų)
0.32
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oryctolagus cuniculus CHEMBL374 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oryctolagus cuniculus | IC50 | = | 9.0 | nM | 8.05 | In vitro inhibition of potassium-contracted rabbit aorta strips | 1387168 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1387168 | 10.1021/jm00095a023 | Rattus norvegicus | 4 |
| 1387168 | 10.1021/jm00095a023 | Oryctolagus cuniculus | 1 |
Data from ChEMBL 36 via Core Engine