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Compound Detail

CHEMBL3918259

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O=c1c(-c2ccc(CN[SH](=O)=O)cc2)coc2cc(C#CC3(O)CCCC3)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3918259
Phase Preclinical
Structure Type MOL
InChI Key YFYHYDNTARBWGF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

423.5
MW (Da)
2.73
ALogP
5
HBA
3
HBD
96.6
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21NO5S
MW 423.49
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 0.21

Activity Summary

IC50 1 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldehyde dehydrogenase, mitochondrial
CHEMBL1935
 IC50 6.41 6.41 386.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldehyde dehydrogenase, mitochondrial IC50 = 386.0 nM 6.41 ALDH2 Assay: Standard ALDH2 reaction mixtures contained 150 uM formaldehyde, 2.5... -

Data from ChEMBL 36 via Core Engine