Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4555426

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=S(=O)(Nc1cc(-c2ccccc2)cnc1Cl)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4555426
Phase Preclinical
Structure Type MOL
InChI Key BKSZOJANUXVKCU-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

344.8
MW (Da)
4.20
ALogP
3
HBA
1
HBD
59.1
PSA (Ų)
0.72
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 C17H13ClN2O2S
MW 344.82
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.51

Activity Summary

IC50 4 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.0 6.0 1000.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 4.9 4.9 12589.2 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 4.8 4.8 15848.9 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 4.5 4.5 31622.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 1000.0 nM 6.0 Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated fo... 30532965
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 12589.25 nM 4.9 Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated fo... 30532965
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 15848.93 nM 4.8 Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate preincubated for... 30532965
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 31622.78 nM 4.5 Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated fo... 30532965

Literature References

PubMed DOI Target Context # Activities
30532965 10.1021/acs.jmedchem.8b01556 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
30532965 10.1021/acs.jmedchem.8b01556 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
30532965 10.1021/acs.jmedchem.8b01556 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
30532965 10.1021/acs.jmedchem.8b01556 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1

Data from ChEMBL 36 via Core Engine