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Compound Detail

CHEMBL2064512

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Nc1nc2ccc(-c3cncc(S(=O)(=O)NCC4CC4)c3)cn2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2064512
Phase Preclinical
Structure Type MOL
InChI Key XJOACNMGWUEJKA-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

344.4
MW (Da)
1.06
ALogP
7
HBA
2
HBD
115.3
PSA (Ų)
0.71
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 C15H16N6O2S
MW 344.40
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.89

Activity Summary

IC50 4 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.8 6.4333 15.8 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.5 5.5 3162.3 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 = 15.85 nM 7.8 Inhibition of PI3Kgamma by high throughput chemoproteomics binding assay 22819766
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1584.89 nM 5.8 Inhibition of PI3Kgamma assessed as inhibition of fMLP-induced neutrophil migrat... 22819766
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1995.26 nM 5.7 Inhibition of PI3Kgamma assessed as inhibition of C5a-induced AKT phosphorylatio... 22819766
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 3162.28 nM 5.5 Inhibition of PI3Kalpha by high throughput chemoproteomics binding assay 22819766

Literature References

PubMed DOI Target Context # Activities
22819766 10.1016/j.bmcl.2012.06.049 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 3
22819766 10.1016/j.bmcl.2012.06.049 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
22819766 10.1016/j.bmcl.2012.06.049 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1

Data from ChEMBL 36 via Core Engine