Compound Detail
CHEMBL3660740
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
CN(C)CCC(=O)N1CC(C#Cc2ccc3c(=O)c(-c4ccc(NS(C)(=O)=O)cc4)coc3c2)C1
Basic Information
| ChEMBL ID | CHEMBL3660740 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AYGTWKBRRJFXGY-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
493.6
MW (Da)
2.59
ALogP
6
HBA
1
HBD
99.9
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldehyde dehydrogenase, mitochondrial CHEMBL1935 | IC50 | 7.19 | 7.19 | 64.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.33 | 4.33 | 46947.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldehyde dehydrogenase, mitochondrial | IC50 | = | 64.0 | nM | 7.19 | ALDH2 Assay: Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5... | - |
| Amine oxidase [flavin-containing] A | IC50 | = | 46947.0 | nM | 4.33 | MAO-A and MAO-B Assays: MAO assays included luminogenic MAO substrate, reaction ... | - |
| Amine oxidase [flavin-containing] A | IC50 | = | 46947.0 | nM | 4.33 | MAO-A and MAO-B Assays: MAO assays included luminogenic MAO substrate, reaction ... | - |
Data from ChEMBL 36 via Core Engine