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Compound Detail

CHEMBL2064510

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Nc1nc2ccc(-c3cncc(S(=O)(=O)NCc4ccccc4)c3)cn2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2064510
Phase Preclinical
Structure Type MOL
InChI Key JDIHUGWPWSWLOX-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

380.4
MW (Da)
1.85
ALogP
7
HBA
2
HBD
115.3
PSA (Ų)
0.55
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 C18H16N6O2S
MW 380.43
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.81

Activity Summary

IC50 4 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.6 5.8667 251.2 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 5.1 5.1 7943.3 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 = 251.19 nM 6.6 Inhibition of PI3Kgamma by high throughput chemoproteomics binding assay 22819766
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1258.93 nM 5.9 Inhibition of PI3Kgamma assessed as inhibition of C5a-induced AKT phosphorylatio... 22819766
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 7943.28 nM 5.1 Inhibition of PI3Kdelta by high throughput chemoproteomics binding assay 22819766
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 7943.28 nM 5.1 Inhibition of PI3Kgamma assessed as inhibition of fMLP-induced neutrophil migrat... 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