Compound Detail
CHEMBL4215649
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Basic Information
| ChEMBL ID | CHEMBL4215649 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FSXIBBYWVGWQJL-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
416.5
MW (Da)
0.53
ALogP
8
HBA
0
HBD
85.4
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.39
EC50 2 meas. best 5.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldehyde dehydrogenase 1A1 CHEMBL3577 | IC50 | 7.39 | 6.2033 | 41.0 | 3 |
| Aldehyde dehydrogenase 1A1 CHEMBL3577 | EC50 | 5.11 | 5.11 | 7790.0 | 1 |
| OV-90 CHEMBL4296481 | EC50 | 4.36 | 4.36 | 43900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldehyde dehydrogenase 1A1 | IC50 | = | 41.0 | nM | 7.39 | Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor pre... | 29767973 |
| Aldehyde dehydrogenase 1A1 | IC50 | = | 900.0 | nM | 6.05 | Inhibition of human ALDH1A1 using propionaldehyde as substrate preincubated with... | 38283216 |
| Aldehyde dehydrogenase 1A1 | IC50 | = | 6790.0 | nM | 5.17 | Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay | 29767973 |
| Aldehyde dehydrogenase 1A1 | EC50 | = | 7790.0 | nM | 5.11 | Inhibition of ALDH1A1 in human SKOV3TR cells assessed as potentiation of 100 nM ... | 29767973 |
| OV-90 | EC50 | = | 43900.0 | nM | 4.36 | 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 | 4 |
| 29767973 | 10.1021/acs.jmedchem.8b00270 | OV-90 | 2 |
| 29767973 | 10.1021/acs.jmedchem.8b00270 | ADMET | 1 |
| 29767973 | 10.1021/acs.jmedchem.8b00270 | Unchecked | 1 |
| 38283216 | 10.1039/d3md00543g | Aldehyde dehydrogenase 1A1 | 1 |
| 38283216 | 10.1039/d3md00543g | A549 | 1 |
| 38283216 | 10.1039/d3md00543g | MIA PaCa-2 | 1 |
Data from ChEMBL 36 via Core Engine