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Compound Detail

CHEMBL4170208

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CN(Cc1ccccc1)C(=O)c1sc2nc(-c3cccs3)ccc2c1N

Basic Information

ChEMBL ID CHEMBL4170208
Phase Preclinical
Structure Type MOL
InChI Key UJLXEUOAMRBFLN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
4.88
ALogP
5
HBA
1
HBD
59.2
PSA (Ų)
0.55
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 C20H17N3OS2
MW 379.51
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -2.22

Activity Summary

IC50 1 meas. best 4.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatocyte
CHEMBL3140324
IC50 4.75 4.75 17800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatocyte IC50 = 17800.0 nM 4.75 Inhibition of glucagon-mediated gluconeogenesis in mouse primary hepatocytes pre... 29733999

Literature References

PubMed DOI Target Context # Activities
29733999 10.1016/j.ejmech.2018.04.028 Hepatocyte 1

Data from ChEMBL 36 via Core Engine