Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4444082

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ncc(-c2cc3c(c(OCC4CCCN(C)C4)c2)COC3)cc1NS(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4444082
Phase Preclinical
Structure Type MOL
InChI Key UKXJNVSJDLWZRI-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

447.6
MW (Da)
2.88
ALogP
7
HBA
1
HBD
90.0
PSA (Ų)
0.70
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H29N3O5S
MW 447.56
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.92

Activity Summary

IC50 10 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 8.05 5.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.1 6.9 79.4 2
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 7.0 6.55 100.0 2
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 6.8 6.5 158.5 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.7 5.5 1995.3 2

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
PI3-kinase p110-delta/p85-alpha IC50 = 15.85 nM 7.8 Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/hum... 31855425
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 79.43 nM 7.1 Inhibition of PI3Kdelta in human whole blood assessed as reduction in cytostim-s... 31855425
PI3-kinase p110-alpha/p85-alpha IC50 = 100.0 nM 7.0 Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/hum... 31855425
PI3K p110 beta/p85 alpha IC50 = 158.49 nM 6.8 Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/huma... 31855425
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 199.53 nM 6.7 Inhibition of PI3Kdelta in human whole blood assessed as reduction in cytostim-s... 31855425
PI3K p110 beta/p85 alpha IC50 = 630.96 nM 6.2 Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/huma... 31855425
PI3-kinase p110-alpha/p85-alpha IC50 = 794.33 nM 6.1 Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/hum... 31855425
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1995.26 nM 5.7 Inhibition of recombinant human full-length N-terminal His6-tagged p120gamma exp... 31855425
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 5011.87 nM 5.3 Inhibition of recombinant human full-length N-terminal His6-tagged p120gamma exp... 31855425

Literature References

PubMed DOI Target Context # Activities
31855425 10.1021/acs.jmedchem.9b01585 PI3-kinase p110-delta/p85-alpha 2
31855425 10.1021/acs.jmedchem.9b01585 PI3-kinase p110-alpha/p85-alpha 2
31855425 10.1021/acs.jmedchem.9b01585 PI3K p110 beta/p85 alpha 2
31855425 10.1021/acs.jmedchem.9b01585 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 2
31855425 10.1021/acs.jmedchem.9b01585 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2

Data from ChEMBL 36 via Core Engine