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Compound Detail

CHEMBL4126010

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COCCS(=O)(=O)Nc1cc(-c2sc(NC(C)=O)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4126010
Phase Preclinical
Structure Type MOL
InChI Key CYXPQVSTQNRNSH-ZDUSSCGKSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

492.6
MW (Da)
3.22
ALogP
7
HBA
2
HBD
117.7
PSA (Ų)
0.56
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28N4O5S2
MW 492.62
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.31

Activity Summary

IC50 6 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 9.0 9.0 1.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL2189158
 IC50 8.2 8.2 6.3 1
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 6.6 6.6 251.2 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 5.3 5.3 5011.9 1
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 4.6 4.6 25118.9 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 = 1.0 nM 9.0 Inhibition of recombinant human 6His-tagged PI3Kgamma (144 to 1102 residues) usi... 29852070
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1.0 nM 9.0 Enzymatic Activity Assay for Rec Human PI3Kgamma: The activity of recombinant hu... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 6.31 nM 8.2 Inhibition of PI3Kgamma in mouse RAW264 cells assessed as reduction in Akt phosp... 29852070
PI3-kinase p110-delta/p85-alpha IC50 = 251.19 nM 6.6 Inhibition of recombinant human 6His-tagged PI3K p110delta/p85alpha using DiC8-P... 29852070
PI3-kinase p110-alpha/p85-alpha IC50 = 5011.87 nM 5.3 Inhibition of recombinant human 6His-tagged PI3K p110alpha/p85alpha using DiC8-P... 29852070
PI3K p110 beta/p85 alpha IC50 = 25118.86 nM 4.6 Inhibition of recombinant human 6His-tagged PI3K p110beta/p85alpha using DiC8-PI... 29852070

Literature References

PubMed DOI Target Context # Activities
29852070 10.1021/acs.jmedchem.8b00447 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 2
29852070 10.1021/acs.jmedchem.8b00447 No relevant target 2
29852070 10.1021/acs.jmedchem.8b00447 PI3-kinase p110-alpha/p85-alpha 1
29852070 10.1021/acs.jmedchem.8b00447 PI3K p110 beta/p85 alpha 1
29852070 10.1021/acs.jmedchem.8b00447 PI3-kinase p110-delta/p85-alpha 1
29852070 10.1021/acs.jmedchem.8b00447 Hepatocyte 1

Data from ChEMBL 36 via Core Engine