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Compound Detail

CHEMBL4759380

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CNS(=O)(=O)c1cc(-c2ccn3nc(NC(C)=O)cc3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4759380
Phase Preclinical
Structure Type MOL
InChI Key AUVXHAYEWAWVGY-LBPRGKRZSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

468.5
MW (Da)
2.02
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 -1.34

Activity Summary

IC50 4 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 8.57 7.595 2.7 2
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 5.34 5.34 4550.0 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 5.01 5.01 9850.0 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 = 2.7 nM 8.57 Inhibition of recombinant N-terminal His-tagged full-length human PI3K p120gamma... 32865410
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 240.0 nM 6.62 Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosph... 32865410
PI3-kinase p110-delta/p85-alpha IC50 = 4550.0 nM 5.34 Inhibition of recombinant N-terminal GST-tagged full-length human PI3K p110delta... 32865410
PI3-kinase p110-alpha/p85-alpha IC50 = 9850.0 nM 5.01 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