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Compound Detail

CHEMBL4438305

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CS(=O)(=O)Nc1cc(-c2ccc3ccncc3c2)cnc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4438305
Phase Preclinical
Structure Type MOL
InChI Key RMJLOSBBQUURBS-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

333.8
MW (Da)
3.32
ALogP
4
HBA
1
HBD
72.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H12ClN3O2S
MW 333.80
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.28

Activity Summary

IC50 4 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.8 6.8 158.5 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.1 6.1 794.3 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.6 5.6 2511.9 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.6 5.6 2511.9 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 = 158.49 nM 6.8 Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated fo... 30532965
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 794.33 nM 6.1 Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated fo... 30532965
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 2511.89 nM 5.6 Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate preincubated for... 30532965
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 2511.89 nM 5.6 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