Compound Detail
CHEMBL4213848
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N#CC1(c2ccccc2)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1
Basic Information
| ChEMBL ID | CHEMBL4213848 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FOUWVAHUAQGPHA-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
511.6
MW (Da)
4.13
ALogP
5
HBA
0
HBD
80.5
PSA (Ų)
0.53
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.1
EC50 2 meas. best 5.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldehyde dehydrogenase 1A1 CHEMBL3577 | IC50 | 8.1 | 7.65 | 8.0 | 2 |
| Aldehyde dehydrogenase 1A1 CHEMBL3577 | EC50 | 5.71 | 5.71 | 1930.0 | 1 |
| OV-90 CHEMBL4296481 | EC50 | 5.41 | 5.41 | 3920.0 | 1 |
| Aldehyde dehydrogenase, mitochondrial CHEMBL1935 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Retinaldehyde dehydrogenase 3 CHEMBL3579 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.08333 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldehyde dehydrogenase 1A1 | IC50 | = | 8.0 | nM | 8.1 | Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor pre... | 29767973 |
| Aldehyde dehydrogenase 1A1 | IC50 | = | 63.0 | nM | 7.2 | Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay | 29767973 |
| Aldehyde dehydrogenase 1A1 | EC50 | = | 1930.0 | nM | 5.71 | Inhibition of ALDH1A1 in human SKOV3TR cells assessed as potentiation of 100 nM ... | 29767973 |
| OV-90 | EC50 | = | 3920.0 | nM | 5.41 | Cytotoxicity against 3D culture of human OV90 cells assessed as decrease in cell... | 29767973 |
| Retinaldehyde dehydrogenase 3 | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of human ALDH1A3 using NAD+/propionaldehyde as substrate/cofactor pre... | 29767973 |
| Aldehyde dehydrogenase, mitochondrial | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of human ALDH2 using NAD+/propionaldehyde as substrate/cofactor prein... | 29767973 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29767973 | 10.1021/acs.jmedchem.8b00270 | Aldehyde dehydrogenase 1A1 | 3 |
| 29767973 | 10.1021/acs.jmedchem.8b00270 | ADMET | 1 |
| 29767973 | 10.1021/acs.jmedchem.8b00270 | Retinaldehyde dehydrogenase 3 | 1 |
| 29767973 | 10.1021/acs.jmedchem.8b00270 | Aldehyde dehydrogenase, mitochondrial | 1 |
| 29767973 | 10.1021/acs.jmedchem.8b00270 | OV-90 | 1 |
Data from ChEMBL 36 via Core Engine