Compound Detail
CHEMBL3112681
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Basic Information
| ChEMBL ID | CHEMBL3112681 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KJHLIVKYTPTQGP-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
306.8
MW (Da)
3.24
ALogP
4
HBA
0
HBD
52.0
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldehyde dehydrogenase, dimeric NADP-preferring CHEMBL3578 | IC50 | 6.52 | 6.52 | 300.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldehyde dehydrogenase, dimeric NADP-preferring | IC50 | = | 300.0 | nM | 6.52 | Inhibition of human ALDH3A1-mediated benzaldehyde oxidation preincubated for 1 m... | 24387105 |
| Aldehyde dehydrogenase, dimeric NADP-preferring | IC50 | = | 300.0 | nM | 6.52 | Inhibiton Assay: IC50 values were determined for CB29 and its analogs using prop... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24387105 | 10.1021/jm401508p | Aldehyde dehydrogenase, dimeric NADP-preferring | 5 |
| 24387105 | 10.1021/jm401508p | Aldehyde dehydrogenase X, mitochondrial | 1 |
| 24387105 | 10.1021/jm401508p | Retinaldehyde dehydrogenase 3 | 1 |
| 24387105 | 10.1021/jm401508p | Retinal dehydrogenase 2 | 1 |
| 24387105 | 10.1021/jm401508p | Aldehyde dehydrogenase, mitochondrial | 1 |
| 24387105 | 10.1021/jm401508p | Aldehyde dehydrogenase 1A1 | 1 |
| 24387105 | 10.1021/jm401508p | ADMET | 1 |
| 24387105 | 10.1021/jm401508p | A549 | 1 |
Data from ChEMBL 36 via Core Engine