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Compound Detail

CHEMBL4165573

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CN1CCN(CCOc2ccc(NC(=O)c3sc4nc(-c5cccs5)ccc4c3N)cc2)CC1

Basic Information

ChEMBL ID CHEMBL4165573
Phase Preclinical
Structure Type MOL
InChI Key PGEGPCIGLVVYHI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

493.7
MW (Da)
4.49
ALogP
8
HBA
2
HBD
83.7
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27N5O2S2
MW 493.66
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -2.20

Activity Summary

IC50 1 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatocyte
CHEMBL3140324
IC50 5.1 5.1 8000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatocyte IC50 = 8000.0 nM 5.1 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