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Compound Detail

CHEMBL4583379

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COc1ncc(-c2ccc3c(c2)COC3)cc1NS(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4583379
Phase Preclinical
Structure Type MOL
InChI Key VSISQTFMJQXYDM-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

320.4
MW (Da)
2.16
ALogP
5
HBA
1
HBD
77.5
PSA (Ų)
0.93
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 C15H16N2O4S
MW 320.37
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.24

Activity Summary

IC50 4 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.1 6.1 794.3 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.7 5.7 1995.3 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.5 5.5 3162.3 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.4 5.4 3981.1 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 = 794.33 nM 6.1 Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated fo... 27429068
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 1995.26 nM 5.7 Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate preincubated for... 27429068
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 3162.28 nM 5.5 Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated fo... 27429068
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 3981.07 nM 5.4 Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated fo... 27429068

Literature References

PubMed DOI Target Context # Activities
27429068 10.1021/acs.jmedchem.6b00799 Unchecked 3
27429068 10.1021/acs.jmedchem.6b00799 No relevant target 2
27429068 10.1021/acs.jmedchem.6b00799 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
27429068 10.1021/acs.jmedchem.6b00799 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
27429068 10.1021/acs.jmedchem.6b00799 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
27429068 10.1021/acs.jmedchem.6b00799 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1

Data from ChEMBL 36 via Core Engine