Compound Detail
CHEMBL4115065
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CC(C)NS(=O)(=O)c1ccc(NC2CCN(CC(=O)Nc3ccccc3)CC2)c([N+](=O)[O-])c1
Basic Information
| ChEMBL ID | CHEMBL4115065 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HZIAVAFBOJTXSF-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
475.6
MW (Da)
2.80
ALogP
7
HBA
3
HBD
133.7
PSA (Ų)
0.37
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldehyde dehydrogenase, dimeric NADP-preferring CHEMBL3578 | IC50 | 4.59 | 4.59 | 25600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldehyde dehydrogenase, dimeric NADP-preferring | IC50 | = | 25600.0 | nM | 4.59 | Inhibiton Assay: IC50 values were determined for CB29 and its analogs using prop... | - |
Data from ChEMBL 36 via Core Engine