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Compound Detail

CHEMBL3660721

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CS(=O)(=O)Nc1ccc(-c2coc3cc(C#Cc4cncnc4)ccc3c2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3660721
Phase Preclinical
Structure Type MOL
InChI Key BHSDPRWZEVTVQY-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

417.4
MW (Da)
3.02
ALogP
6
HBA
1
HBD
102.2
PSA (Ų)
0.51
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 C22H15N3O4S
MW 417.45
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.61

Activity Summary

IC50 3 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldehyde dehydrogenase, mitochondrial
CHEMBL1935
 IC50 7.24 7.24 57.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldehyde dehydrogenase, mitochondrial IC50 = 57.0 nM 7.24 ALDH2 Assay: Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5... -

Data from ChEMBL 36 via Core Engine