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Compound Detail

CHEMBL4876289

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COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1ccnc(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4876289
Phase Preclinical
Structure Type MOL
InChI Key MQQOMKBMLHBDFG-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

361.4
MW (Da)
2.40
ALogP
6
HBA
1
HBD
90.4
PSA (Ų)
0.88
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19N3O4S
MW 361.42
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.05

Activity Summary

IC50 5 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 7.5 7.5 31.6 1
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 6.5 6.5 316.2 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 5.4 5.4 3981.1 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.4 5.4 3981.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3-kinase p110-delta/p85-alpha IC50 = 31.62 nM 7.5 Inhibition of recombinant human N-terminal His6-tagged full length P110delta/ful... 34510892
PI3K p110 beta/p85 alpha IC50 = 316.23 nM 6.5 Inhibition of recombinant human N-terminal His6-tagged full length P110beta/full... 34510892
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... 34510892
PI3-kinase p110-alpha/p85-alpha IC50 = 3981.07 nM 5.4 Inhibition of recombinant human N-terminal His6-tagged full length P110alpha/ful... 34510892
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 3981.07 nM 5.4 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 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 Albumin 1
34510892 10.1021/acs.jmedchem.1c01102 Unchecked 1

Data from ChEMBL 36 via Core Engine