Compound Detail
CHEMBL3896786
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Basic Information
| ChEMBL ID | CHEMBL3896786 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VSSZUBYDXODZSN-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
433.4
MW (Da)
4.98
ALogP
5
HBA
1
HBD
70.0
PSA (Ų)
0.61
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldehyde dehydrogenase 1A1 CHEMBL3577 | IC50 | 4.98 | 4.98 | 10400.0 | 1 |
| Aldehyde dehydrogenase, mitochondrial CHEMBL1935 | IC50 | 4.86 | 4.86 | 13700.0 | 1 |
| Aldehyde dehydrogenase, dimeric NADP-preferring CHEMBL3578 | IC50 | 4.15 | 4.15 | 71500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldehyde dehydrogenase 1A1 | IC50 | = | 10400.0 | nM | 4.98 | Inhibiton Assay: IC50 values were determined for CB29 and its analogs using prop... | - |
| Aldehyde dehydrogenase, mitochondrial | IC50 | = | 13700.0 | nM | 4.86 | Inhibiton Assay: IC50 values were determined for CB29 and its analogs using prop... | - |
| Aldehyde dehydrogenase, dimeric NADP-preferring | IC50 | = | 71500.0 | nM | 4.15 | Inhibiton Assay: IC50 values were determined for CB29 and its analogs using prop... | - |
Data from ChEMBL 36 via Core Engine