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Compound Detail

CHEMBL4515312

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COc1ncc(-c2ccc3ncnn3c2)cc1NS(C)(=O)=O

Basic Information

ChEMBL ID CHEMBL4515312
Phase Preclinical
Structure Type MOL
InChI Key ILXUKGDXIUWRCG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

319.4
MW (Da)
1.17
ALogP
7
HBA
1
HBD
98.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H13N5O3S
MW 319.35
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.89

Activity Summary

IC50 1 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
IC50 7.64 7.64 23.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
31416665 10.1016/j.bmcl.2019.08.004 Unchecked 3
31416665 10.1016/j.bmcl.2019.08.004 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1

Data from ChEMBL 36 via Core Engine