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Compound Detail

CHEMBL4533741

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COCCN1CCO[C@@H](COc2cc(-c3cnc(OC)c(NS(C)(=O)=O)c3)cc3c2COC3)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4533741
Phase Preclinical
Structure Type MOL
InChI Key ISMBMSPGDHMMNB-LJQANCHMSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

493.6
MW (Da)
1.88
ALogP
9
HBA
1
HBD
108.5
PSA (Ų)
0.53
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H31N3O7S
MW 493.58
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -1.11

Activity Summary

IC50 5 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 8.3 8.3 5.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.5 6.5 316.2 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 6.2 6.2 631.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.2 6.2 631.0 1
PI3K p110 beta/p85 alpha
CHEMBL3038510
 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 = 5.012 nM 8.3 Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/hum... 31855425
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 316.23 nM 6.5 Inhibition of PI3Kdelta in human whole blood assessed as reduction in cytostim-s... 31855425
PI3-kinase p110-alpha/p85-alpha IC50 = 630.96 nM 6.2 Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/hum... 31855425
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 630.96 nM 6.2 Inhibition of recombinant human full-length N-terminal His6-tagged p120gamma exp... 31855425
PI3K p110 beta/p85 alpha IC50 = 1258.93 nM 5.9 Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/huma... 31855425

Literature References

PubMed DOI Target Context # Activities
31855425 10.1021/acs.jmedchem.9b01585 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2
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 3-kinase catalytic subunit type 3 1

Data from ChEMBL 36 via Core Engine