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Compound Detail

CHEMBL4468849

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COc1ncc(-c2ccc3cn[nH]c3c2)cc1NS(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4468849
Phase Preclinical
Structure Type MOL
InChI Key NGHNUOBLVOFWKE-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

318.4
MW (Da)
2.00
ALogP
5
HBA
2
HBD
97.0
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 C14H14N4O3S
MW 318.36
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.73

Activity Summary

IC50 9 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.82 6.2733 150.0 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.6 5.6 2511.9 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.1 5.1 7943.3 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.1 5.1 7943.3 2

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 = 150.0 nM 6.82 Inhibition of PI3KD (unknown origin) by HTRF assay 31416665
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 delta isoform IC50 = 1000.0 nM 6.0 Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated fo... 27429068
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 2511.89 nM 5.6 Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated fo... 30532965
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 2511.89 nM 5.6 Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated fo... 27429068
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 7943.28 nM 5.1 Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate preincubated for... 30532965
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 7943.28 nM 5.1 Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated fo... 30532965
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 7943.28 nM 5.1 Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated fo... 27429068
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 7943.28 nM 5.1 Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate preincubated for... 27429068

Literature References

PubMed DOI Target Context # Activities
31416665 10.1016/j.bmcl.2019.08.004 Unchecked 3
27429068 10.1021/acs.jmedchem.6b00799 No relevant target 2
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
31416665 10.1016/j.bmcl.2019.08.004 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 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