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Compound Detail

CHEMBL3915386

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CC(C)CN1CC(C#Cc2ccc3c(=O)c(-c4ccc(CN[SH](=O)=O)cc4)coc3c2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3915386
Phase Preclinical
Structure Type MOL
InChI Key LJEQUCBKRHRKAN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

450.6
MW (Da)
3.02
ALogP
5
HBA
2
HBD
79.6
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26N2O4S
MW 450.56
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.15

Activity Summary

IC50 1 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldehyde dehydrogenase, mitochondrial
CHEMBL1935
 IC50 6.96 6.96 109.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldehyde dehydrogenase, mitochondrial IC50 = 109.0 nM 6.96 ALDH2 Assay: Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5... -

Data from ChEMBL 36 via Core Engine