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Compound Detail

CHEMBL2216862

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C#Cc1cccc2nc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(Cc3cccc(OC)c3)c(=O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2216862
Phase Preclinical
Structure Type MOL
InChI Key YSQFSEVNOOJNRC-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

529.6
MW (Da)
3.58
ALogP
10
HBA
2
HBD
134.0
PSA (Ų)
0.31
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H23N7O3
MW 529.56
Aromatic Rings 6
Heavy Atoms 40
NP-Likeness -1.12

Activity Summary

IC50 6 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.4 7.68 4.0 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.54 6.54 289.0 1
Phosphatidylinositol 3-kinase regulatory subunit alpha
CHEMBL2506
 IC50 5.71 5.71 1966.0 1
Unchecked
CHEMBL612545
 IC50 5.71 5.71 1966.0 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 delta isoform IC50 = 4.0 nM 8.4 Inhibition of PI3Kdelta 22924688
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 4.0 nM 8.4 Inhibition Assay: PI3 kinases catalyse the phosphorylation of phosphatidylinosit... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 289.0 nM 6.54 Inhibition Assay: PI3 kinases catalyse the phosphorylation of phosphatidylinosit... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 570.0 nM 6.24 Inhibition of PI3Kdelta assessed as inhibition of H2O2-induced AKT phosphorylati... 22924688
Phosphatidylinositol 3-kinase regulatory subunit alpha IC50 = 1966.0 nM 5.71 Inhibition Assay: PI3 kinases catalyse the phosphorylation of phosphatidylinosit... -
Unchecked IC50 = 1966.0 nM 5.71 Inhibition Assay: PI3 kinases catalyse the phosphorylation of phosphatidylinosit... -

Literature References

PubMed DOI Target Context # Activities
22924688 10.1021/jm300847w Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2
22924688 10.1021/jm300847w Unchecked 2

Data from ChEMBL 36 via Core Engine