Compound Detail
CHEMBL3890591
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Basic Information
| ChEMBL ID | CHEMBL3890591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BARPUXMHQYAPRU-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
422.6
MW (Da)
3.84
ALogP
6
HBA
2
HBD
92.3
PSA (Ų)
0.70
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldehyde dehydrogenase 1A1 CHEMBL3577 | IC50 | 4.5 | 4.5 | 32000.0 | 1 |
| Aldehyde dehydrogenase, dimeric NADP-preferring CHEMBL3578 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldehyde dehydrogenase 1A1 | IC50 | = | 32000.0 | nM | 4.5 | Inhibiton Assay: IC50 values were determined for CB29 and its analogs using prop... | - |
| Aldehyde dehydrogenase, dimeric NADP-preferring | IC50 | = | 40000.0 | nM | 4.4 | Inhibiton Assay: IC50 values were determined for CB29 and its analogs using prop... | - |
Data from ChEMBL 36 via Core Engine