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Compound Detail

CHEMBL4128537

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CC(=O)Nc1nc(C)c(-c2cc3c(c(S(N)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4128537
Phase Preclinical
Structure Type MOL
InChI Key NHFRWRZPNNFBRN-JTQLQIEISA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

434.5
MW (Da)
2.48
ALogP
6
HBA
2
HBD
122.5
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22N4O4S2
MW 434.54
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.30

Activity Summary

IC50 5 meas. best 9.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 9.2 9.05 0.6 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL2189158
 IC50 7.7 7.7 19.9 1
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 6.6 6.6 251.2 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 5.2 5.2 6309.6 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 = 0.631 nM 9.2 Inhibition of recombinant human 6His-tagged PI3Kgamma (144 to 1102 residues) usi... 29852070
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1.26 nM 8.9 Enzymatic Activity Assay for Rec Human PI3Kgamma: The activity of recombinant hu... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 19.95 nM 7.7 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 = 6309.57 nM 5.2 Inhibition of recombinant human 6His-tagged PI3K p110alpha/p85alpha using DiC8-P... 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