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Compound Detail

CHEMBL4861113

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CCN(Cc1ccc(F)cc1)C(=S)SSC(=S)N(CC)Cc1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4861113
Phase Preclinical
Structure Type MOL
InChI Key DNLJWNUCDQQRTQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

456.7
MW (Da)
6.26
ALogP
4
HBA
0
HBD
6.5
PSA (Ų)
0.37
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22F2N2S4
MW 456.67
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.98

Activity Summary

IC50 1 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldehyde dehydrogenase 1A1
CHEMBL3577
 IC50 6.77 6.77 170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldehyde dehydrogenase 1A1 IC50 = 170.0 nM 6.77 Inhibition of ALDH1A1 (unknown origin) 33744437

Literature References

PubMed DOI Target Context # Activities
33744437 10.1016/j.bmcl.2021.127958 Aldehyde dehydrogenase 1A1 2
33744437 10.1016/j.bmcl.2021.127958 Aldehyde dehydrogenase, mitochondrial 1

Data from ChEMBL 36 via Core Engine