Compound Detail
CHEMBL3660735
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CS(=O)(=O)Nc1ccc(-c2coc3cc(C#CC4CN(C(=O)OC5CCCC5)C4)ccc3c2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL3660735 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TWDKBPQERJUSBA-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
4.19
ALogP
6
HBA
1
HBD
105.9
PSA (Ų)
0.53
QED
1
Ro5 Violations
4
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 |
|---|---|---|---|---|---|
| Aldehyde dehydrogenase, mitochondrial CHEMBL1935 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldehyde dehydrogenase, mitochondrial | IC50 | = | 9.0 | nM | 8.05 | ALDH2 Assay: Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5... | - |
Data from ChEMBL 36 via Core Engine