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Compound Detail

CHEMBL2322246

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O=c1cc(N2CCOCC2)oc2ccsc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2322246
Phase Preclinical
Structure Type MOL
InChI Key LIBJJNRSJVFRNU-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

237.3
MW (Da)
1.69
ALogP
5
HBA
0
HBD
42.7
PSA (Ų)
0.76
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H11NO3S
MW 237.28
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -1.16

Activity Summary

IC50 6 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.14 5.14 7158.0 2
Unchecked
CHEMBL612545
 IC50 5.14 5.14 7158.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.03 5.03 9247.0 2
Phosphatidylinositol 3-kinase regulatory subunit beta
CHEMBL4437
 IC50 5.03 5.03 9247.0 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 alpha isoform IC50 = 7158.0 nM 5.14 Inhibition of PI3K p110alpha (unknown origin) 23410005
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 7158.0 nM 5.14 Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ... -
Unchecked IC50 = 7158.0 nM 5.14 in vitro kinase inhibition assay: Inhibitory activity can be determined routinel... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 9247.0 nM 5.03 Inhibition of PI3K p110beta (unknown origin) 23410005
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 9247.0 nM 5.03 Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activ... -
Phosphatidylinositol 3-kinase regulatory subunit beta IC50 = 9247.0 nM 5.03 in vitro kinase inhibition assay: Inhibitory activity can be determined routinel... -

Literature References

PubMed DOI Target Context # Activities
23410005 10.1021/jm301522m Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
23410005 10.1021/jm301522m Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
23410005 10.1021/jm301522m Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
23410005 10.1021/jm301522m Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1

Data from ChEMBL 36 via Core Engine