Compound Detail
CHEMBL4207617
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CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(Cl)cc3c2-c2ccc(C3(C#N)CC3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4207617 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MIVWUIQZCQTJER-UHFFFAOYSA-N |
1
Targets
4
Activities
2
Assay Types
1
PK Parameters
12
Publications
0
Known Names
Molecular Properties
495.0
MW (Da)
3.83
ALogP
5
HBA
0
HBD
94.4
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.7
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 | 7.715 | 7.0 | 2 |
| Aldehyde dehydrogenase 1A1 CHEMBL3577 | EC50 | 5.7 | 5.6 | 2000.0 | 2 |
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 | = | 7.0 | nM | 8.15 | Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor pre... | 29767973 |
| Aldehyde dehydrogenase 1A1 | IC50 | = | 53.0 | nM | 7.28 | Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay | 29767973 |
| Aldehyde dehydrogenase 1A1 | EC50 | = | 2000.0 | nM | 5.7 | Stabilization of ALDH1A1 in human OV90 cells assessed as increase in melting tem... | 29767973 |
| Aldehyde dehydrogenase 1A1 | EC50 | = | 3150.0 | nM | 5.5 | Stabilization of ALDH1A1 in human OV90 cells assessed as increase in melting tem... | 29767973 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29767973 | 10.1021/acs.jmedchem.8b00270 | Aldehyde dehydrogenase 1A1 | 4 |
| 29767973 | 10.1021/acs.jmedchem.8b00270 | ADMET | 1 |
| - | 10.6019/CHEMBL5724796 | Casein kinase I isoform delta | 1 |
| - | 10.6019/CHEMBL5724796 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5724796 | Mitogen-activated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL5724796 | Aurora kinase A | 1 |
| - | 10.6019/CHEMBL5724796 | Tyrosine-protein kinase ABL1 | 1 |
| - | 10.6019/CHEMBL5724796 | Fibroblast growth factor receptor 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Peregrin | 1 |
| - | 10.6019/CHEMBL5724796 | Transcription intermediary factor 1-alpha | 1 |
| - | 10.6019/CHEMBL5724796 | Bromodomain-containing protein 4 | 1 |
Data from ChEMBL 36 via Core Engine