Compound Detail
CHEMBL4209722
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COc1ccc2ncc(C(=O)N3CCN(S(C)(=O)=O)CC3)c(-c3ccc(C4(C#N)CC4)cc3)c2c1
Basic Information
| ChEMBL ID | CHEMBL4209722 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RUQWMJKTMUWGIU-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
490.6
MW (Da)
3.18
ALogP
6
HBA
0
HBD
103.6
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldehyde dehydrogenase 1A1 CHEMBL3577 | IC50 | 8.15 | 7.765 | 7.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.1667 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldehyde dehydrogenase 1A1 | IC50 | = | 7.0 | nM | 8.15 | Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor pre... | 29767973 |
| Aldehyde dehydrogenase 1A1 | IC50 | = | 42.0 | nM | 7.38 | Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay | 29767973 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29767973 | 10.1021/acs.jmedchem.8b00270 | Aldehyde dehydrogenase 1A1 | 2 |
| 29767973 | 10.1021/acs.jmedchem.8b00270 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine