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Compound Detail

CHEMBL5081600

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CC(=O)Nc1nc(C)c(-c2cc3c(c(S(=O)(=O)Nc4cccc(C#N)c4)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5081600
Phase Preclinical
Structure Type MOL
InChI Key HSISPDIJGGZDQA-HNNXBMFYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

535.6
MW (Da)
4.50
ALogP
7
HBA
2
HBD
132.3
PSA (Ų)
0.46
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25N5O4S2
MW 535.65
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.65

Activity Summary

IC50 5 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 9.3 9.2 0.5 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL2189158
 IC50 8.2 8.2 6.3 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.0 7.45 10.0 2

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 = 0.501 nM 9.3 Enzymatic Activity Assay for Rec Human PI3Kgamma: The activity of recombinant hu... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 0.7943 nM 9.1 Inhibition of recombinant human PI3Kgamma assessed as reduction in ADP productio... 34080862
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 6.31 nM 8.2 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 = 10.0 nM 8.0 Inhibition of recombinant human PI3Kdelta assessed as reduction in ADP productio... 34080862
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 125.89 nM 6.9 Inhibition of PI3Kdelta in anti-IgM-stimulated human JeKo-1 cells assessed as in... 34080862

Literature References

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

Data from ChEMBL 36 via Core Engine