Compound Detail
CHEMBL4212457
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Basic Information
| ChEMBL ID | CHEMBL4212457 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTFJGDBBWXQQCN-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
448.6
MW (Da)
5.15
ALogP
5
HBA
1
HBD
74.1
PSA (Ų)
0.66
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.92
EC50 2 meas. best 5.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldehyde dehydrogenase 1A1 CHEMBL3577 | IC50 | 6.92 | 6.435 | 119.0 | 4 |
| Aldehyde dehydrogenase 1A1 CHEMBL3577 | EC50 | 5.65 | 5.65 | 2220.0 | 1 |
| OV-90 CHEMBL4296481 | EC50 | 5.14 | 5.14 | 7260.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldehyde dehydrogenase 1A1 | IC50 | = | 119.0 | nM | 6.92 | Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor pre... | 29767973 |
| Aldehyde dehydrogenase 1A1 | IC50 | = | 390.0 | nM | 6.41 | Inhibition of full length recombinant human ALDH1A1 expressed in Escherichia col... | 29767973 |
| Aldehyde dehydrogenase 1A1 | IC50 | = | 390.0 | nM | 6.41 | Inhibition of ALDH1A1 (unknown origin) | 33328099 |
| Aldehyde dehydrogenase 1A1 | IC50 | = | 1010.0 | nM | 6.0 | Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay | 29767973 |
| Aldehyde dehydrogenase 1A1 | EC50 | = | 2220.0 | nM | 5.65 | Inhibition of ALDH1A1 in human SKOV3TR cells assessed as potentiation of 100 nM ... | 29767973 |
| OV-90 | EC50 | = | 7260.0 | nM | 5.14 | Cytotoxicity against 3D culture of human OV90 cells assessed as decrease in cell... | 29767973 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29767973 | 10.1021/acs.jmedchem.8b00270 | Aldehyde dehydrogenase 1A1 | 6 |
| 29767973 | 10.1021/acs.jmedchem.8b00270 | OV-90 | 1 |
| 33328099 | 10.1016/j.ejmech.2020.112940 | Aldehyde dehydrogenase 1A1 | 1 |
Data from ChEMBL 36 via Core Engine