Compound Detail
CHEMBL3953810
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCN(CC)S(=O)(=O)c1ccc(Nc2ccc(NC(=O)C(C)C)cc2)c([N+](=O)[O-])c1
Basic Information
| ChEMBL ID | CHEMBL3953810 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SDZBMNSPSLLMAQ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
434.5
MW (Da)
3.96
ALogP
6
HBA
2
HBD
121.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldehyde dehydrogenase 1A1 CHEMBL3577 | IC50 | 5.08 | 5.08 | 8300.0 | 1 |
| Aldehyde dehydrogenase, dimeric NADP-preferring CHEMBL3578 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldehyde dehydrogenase 1A1 | IC50 | = | 8300.0 | nM | 5.08 | Inhibiton Assay: IC50 values were determined for CB29 and its analogs using prop... | - |
| Aldehyde dehydrogenase, dimeric NADP-preferring | IC50 | = | 100000.0 | nM | 4.0 | Inhibiton Assay: IC50 values were determined for CB29 and its analogs using prop... | - |
Data from ChEMBL 36 via Core Engine