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Compound Detail

CHEMBL4858703

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CC(C)N(C(=S)SSC(=S)N(C)C)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4858703
Phase Preclinical
Structure Type MOL
InChI Key ZHYIQROPHIOGQW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

296.6
MW (Da)
3.62
ALogP
4
HBA
0
HBD
6.5
PSA (Ų)
0.56
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H20N2S4
MW 296.55
Aromatic Rings 0
Heavy Atoms 16
NP-Likeness -0.81

Activity Summary

IC50 1 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldehyde dehydrogenase 1A1
CHEMBL3577
 IC50 5.54 5.54 2850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldehyde dehydrogenase 1A1 IC50 = 2850.0 nM 5.54 Inhibition of ALDH1A1 (unknown origin) 33744437

Literature References

PubMed DOI Target Context # Activities
33744437 10.1016/j.bmcl.2021.127958 Aldehyde dehydrogenase 1A1 1
33744437 10.1016/j.bmcl.2021.127958 Aldehyde dehydrogenase, mitochondrial 1

Data from ChEMBL 36 via Core Engine