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Compound Detail

CHEMBL2216903

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CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(OC3CN(C(=O)C(C)C)C3)n(C)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2216903
Phase Preclinical
Structure Type MOL
InChI Key KDXGIMDDVFVVKU-UHFFFAOYSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

504.6
MW (Da)
2.35
ALogP
10
HBA
0
HBD
103.4
PSA (Ų)
0.39
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 C26H32N8O3
MW 504.60
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.37

Activity Summary

IC50 2 meas. best 8.28
Ki 2 meas. best 9.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 Ki 9.24 9.24 0.6 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.28 8.1 5.2 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 delta isoform Ki = 0.576 nM 9.24 Inhibition of PI3Kdelta 22924688
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform Ki = 0.58 nM 9.24 Inhibition of PI3Kdelta (unknown origin) assessed as formation of PIP3 by compet... 23867164
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 5.2 nM 8.28 Inhibition of PI3Kdelta in human whole blood assessed as inhibition of CD69 prod... 22924688
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 11.9 nM 7.92 Inhibition of PI3Kdelta in human whole blood assessed as expression of CD69 in B... 23867164

Literature References

PubMed DOI Target Context # Activities
23867164 10.1016/j.bmcl.2013.06.052 Unchecked 3
22924688 10.1021/jm300847w Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2
23867164 10.1016/j.bmcl.2013.06.052 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2
22924688 10.1021/jm300847w Unchecked 1

Data from ChEMBL 36 via Core Engine