Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3660729

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
CS(=O)(=O)Nc1ccc(-c2coc3cc(C#CC4CCNCC4)ccc3c2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3660729
Phase Preclinical
Structure Type MOL
InChI Key SKMBQQLWGULOIY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
3.18
ALogP
5
HBA
2
HBD
88.4
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22N2O4S
MW 422.51
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.21

Activity Summary

IC50 1 meas. best 6.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldehyde dehydrogenase, mitochondrial
CHEMBL1935
 IC50 6.76 6.76 174.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldehyde dehydrogenase, mitochondrial IC50 = 174.0 nM 6.76 ALDH2 Assay: Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5... -

Data from ChEMBL 36 via Core Engine