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Compound Detail

CHEMBL377337

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O=C1NC(=S)S/C1=C\c1ccc(-c2cccc(C(=O)O)c2)o1

Basic Information

ChEMBL ID CHEMBL377337
Phase Preclinical
Structure Type MOL
InChI Key BHFPIPOWNHCUDR-GHXNOFRVSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
3.13
ALogP
5
HBA
2
HBD
79.5
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H9NO4S2
MW 331.37
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.40

Activity Summary

IC50 2 meas. best 6.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
IC50 6.04 6.04 920.0 2

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
16789742 10.1021/jm0601598 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
16789742 10.1021/jm0601598 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
25050878 10.1016/j.ejmech.2014.07.056 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1

Data from ChEMBL 36 via Core Engine