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Compound Detail

CHEMBL4870020

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COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCCCC3)s2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4870020
Phase Preclinical
Structure Type MOL
InChI Key VHVDCFXFNAMIPR-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

526.7
MW (Da)
4.80
ALogP
8
HBA
1
HBD
93.7
PSA (Ų)
0.45
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30N4O4S2
MW 526.68
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.36

Activity Summary

IC50 5 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 8.6 8.6 2.5 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.5 7.5 31.6 1
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 7.0 7.0 100.0 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 5.8 5.8 1584.9 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.8 5.8 1584.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3-kinase p110-delta/p85-alpha IC50 = 2.512 nM 8.6 Inhibition of recombinant human N-terminal His6-tagged full length P110delta/ful... 34510892
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 31.62 nM 7.5 Inhibition of PI3Kdelta in human whole blood assessed as reduction in cytostim-s... 34510892
PI3K p110 beta/p85 alpha IC50 = 100.0 nM 7.0 Inhibition of recombinant human N-terminal His6-tagged full length P110beta/full... 34510892
PI3-kinase p110-alpha/p85-alpha IC50 = 1584.89 nM 5.8 Inhibition of recombinant human N-terminal His6-tagged full length P110alpha/ful... 34510892
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1584.89 nM 5.8 Inhibition of recombinant human N-terminal His6-tagged full length P120gamma exp... 34510892

Literature References

PubMed DOI Target Context # Activities
34510892 10.1021/acs.jmedchem.1c01102 ADMET 2
34510892 10.1021/acs.jmedchem.1c01102 PI3-kinase p110-delta/p85-alpha 1
34510892 10.1021/acs.jmedchem.1c01102 PI3-kinase p110-alpha/p85-alpha 1
34510892 10.1021/acs.jmedchem.1c01102 PI3K p110 beta/p85 alpha 1
34510892 10.1021/acs.jmedchem.1c01102 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
34510892 10.1021/acs.jmedchem.1c01102 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
34510892 10.1021/acs.jmedchem.1c01102 Unchecked 1
34510892 10.1021/acs.jmedchem.1c01102 No relevant target 1

Data from ChEMBL 36 via Core Engine