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Compound Detail

CHEMBL3660733

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Cn1cnc(C#Cc2ccc3c(=O)c(-c4ccc(NS(C)(=O)=O)cc4)coc3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3660733
Phase Preclinical
Structure Type MOL
InChI Key IOHBYWNAYAYTJD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
2.96
ALogP
6
HBA
1
HBD
94.2
PSA (Ų)
0.52
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 C22H17N3O4S
MW 419.46
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.61

Activity Summary

IC50 1 meas. best 7.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldehyde dehydrogenase, mitochondrial
CHEMBL1935
 IC50 7.02 7.02 95.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldehyde dehydrogenase, mitochondrial IC50 = 95.0 nM 7.02 ALDH2 Assay: Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5... -

Data from ChEMBL 36 via Core Engine