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Compound Detail

CHEMBL4472815

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COc1ncc(-c2cc3c(c(OCCN4CCOCC4)c2)COC3)cc1NS(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4472815
Phase Preclinical
Structure Type MOL
InChI Key XUIIKPMKINFZJL-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

449.5
MW (Da)
1.87
ALogP
8
HBA
1
HBD
99.2
PSA (Ų)
0.65
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27N3O6S
MW 449.53
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.24

Activity Summary

IC50 5 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 7.2 7.2 63.1 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.2 6.2 631.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.1 6.1 794.3 1
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 6.0 6.0 1000.0 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 5.9 5.9 1258.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3-kinase p110-delta/p85-alpha IC50 = 63.1 nM 7.2 Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/hum... 31855425
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 630.96 nM 6.2 Inhibition of PI3Kdelta in human whole blood assessed as reduction in cytostim-s... 31855425
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 794.33 nM 6.1 Inhibition of recombinant human full-length N-terminal His6-tagged p120gamma exp... 31855425
PI3K p110 beta/p85 alpha IC50 = 1000.0 nM 6.0 Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/huma... 31855425
PI3-kinase p110-alpha/p85-alpha IC50 = 1258.93 nM 5.9 Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/hum... 31855425

Literature References

PubMed DOI Target Context # Activities
31855425 10.1021/acs.jmedchem.9b01585 PI3-kinase p110-delta/p85-alpha 1
31855425 10.1021/acs.jmedchem.9b01585 PI3-kinase p110-alpha/p85-alpha 1
31855425 10.1021/acs.jmedchem.9b01585 PI3K p110 beta/p85 alpha 1
31855425 10.1021/acs.jmedchem.9b01585 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
31855425 10.1021/acs.jmedchem.9b01585 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1

Data from ChEMBL 36 via Core Engine