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Compound Detail

CHEMBL1910995

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CS(=O)(=O)Cc1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1910995
Phase Preclinical
Structure Type MOL
InChI Key YOLAUEOCRLSURO-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

459.5
MW (Da)
0.43
ALogP
11
HBA
0
HBD
115.6
PSA (Ų)
0.53
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25N7O4S
MW 459.53
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.33

Activity Summary

IC50 5 meas. best 7.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.27 7.27 54.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.6 6.6 250.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.6 6.48 250.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL2499
 IC50 6.32 6.32 480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 54.0 nM 7.27 Inhibition of bovine recombinant PI3K p110delta expressed in Sf21 insect cells u... 21882832
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 250.0 nM 6.6 Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells usi... 21882832
NON-PROTEIN TARGET IC50 = 250.0 nM 6.6 Antiproliferative activity against human NZB5 cells expressing wild type p110alp... 21882832
NON-PROTEIN TARGET IC50 = 440.0 nM 6.36 Antiproliferative activity against human NZOV9 cells expressing p110alpha kinase... 21882832
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 480.0 nM 6.32 Inhibition of mouse recombinant PI3K p110alpha expressed in Sf21 insect cells us... 21882832

Literature References

PubMed DOI Target Context # Activities
21882832 10.1021/jm200688y NON-PROTEIN TARGET 2
21882832 10.1021/jm200688y Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
21882832 10.1021/jm200688y Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
21882832 10.1021/jm200688y Unchecked 1

Data from ChEMBL 36 via Core Engine