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Compound Detail

CHEMBL5072469

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CNS(=O)(=O)c1cc(-c2sc(Nc3cccc(N4CCNCC4=O)n3)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5072469
Phase Preclinical
Structure Type MOL
InChI Key ZWZBXYCUIUOCOO-INIZCTEOSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

581.7
MW (Da)
2.86
ALogP
9
HBA
3
HBD
136.6
PSA (Ų)
0.37
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 C27H31N7O4S2
MW 581.72
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness -1.30

Activity Summary

IC50 8 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 9.1 8.7833 0.8 3
Unchecked
CHEMBL612545
 IC50 8.89 8.89 1.3 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL2189158
 IC50 8.4 8.4 4.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.4 7.27 39.8 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.53 6.53 298.0 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 delta isoform IC50 = 0.7943 nM 9.1 Inhibition of recombinant human PI3Kdelta assessed as reduction in ADP productio... 34080862
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 0.9 nM 9.05 Enzymatic Activity Assay : The activity of recombinant human PI3Kγ ((aa144-1102)... -
Unchecked IC50 = 1.3 nM 8.89 Enzymatic Activity Assay : The activity of recombinant human PI3Kγ ((aa144-1102)... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 3.981 nM 8.4 Inhibition of PI3Kgamma in C5a-stimulated mouse RAW 264 cells assessed as inhibi... 34080862
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 6.31 nM 8.2 Inhibition of PI3Kdelta in anti-IgM-stimulated human JeKo-1 cells assessed as in... 34080862
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 39.81 nM 7.4 Inhibition of recombinant human PI3Kalpha assessed as reduction in ADP productio... 34080862
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 72.0 nM 7.14 Enzymatic Activity Assay : The activity of recombinant human PI3Kγ ((aa144-1102)... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 298.0 nM 6.53 Enzymatic Activity Assay : The activity of recombinant human PI3Kγ ((aa144-1102)... -

Literature References

PubMed DOI Target Context # Activities
34080862 10.1021/acs.jmedchem.1c00434 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2
34080862 10.1021/acs.jmedchem.1c00434 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
34080862 10.1021/acs.jmedchem.1c00434 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1

Data from ChEMBL 36 via Core Engine