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Compound Detail

CHEMBL4778393

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CC(=O)Nc1cc2nc(-c3cc4c(c(NS(C)(=O)=O)c3)C(=O)N([C@@H](C)C3CC3)C4)ccn2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4778393
Phase Preclinical
Structure Type MOL
InChI Key KPJWMPQORGHVGK-LBPRGKRZSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

468.5
MW (Da)
2.48
ALogP
7
HBA
2
HBD
125.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24N6O4S
MW 468.54
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.26

Activity Summary

IC50 4 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 8.89 7.845 1.3 2
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 5.21 5.21 6140.0 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 5.05 5.05 8970.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1.3 nM 8.89 Inhibition of recombinant N-terminal His-tagged full-length human PI3K p120gamma... 32865410
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 160.0 nM 6.8 Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosph... 32865410
PI3-kinase p110-delta/p85-alpha IC50 = 6140.0 nM 5.21 Inhibition of recombinant N-terminal GST-tagged full-length human PI3K p110delta... 32865410
PI3-kinase p110-alpha/p85-alpha IC50 = 8970.0 nM 5.05 Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110alph... 32865410

Literature References

PubMed DOI Target Context # Activities
32865410 10.1021/acs.jmedchem.0c01203 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 2
32865410 10.1021/acs.jmedchem.0c01203 Unchecked 2
32865410 10.1021/acs.jmedchem.0c01203 PI3-kinase p110-alpha/p85-alpha 1
32865410 10.1021/acs.jmedchem.0c01203 PI3K p110 beta/p85 alpha 1
32865410 10.1021/acs.jmedchem.0c01203 PI3-kinase p110-delta/p85-alpha 1

Data from ChEMBL 36 via Core Engine