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Compound Detail

CHEMBL4069027

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Cc1ccccc1-n1c([C@H](C)n2cnc3c(N)ncnc32)nc2cccc(C)c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4069027
Phase Preclinical
Structure Type MOL
InChI Key DGRRTXHMRRNKFX-HNNXBMFYSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
3.33
ALogP
8
HBA
1
HBD
104.5
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21N7O
MW 411.47
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -0.86

Activity Summary

IC50 2 meas. best 8.9
Ki 2 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.9 8.55 1.3 2
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 Ki 8.8 8.65 1.6 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 IC50 = 1.259 nM 8.9 Inhibition of PI3Kdelta in human PBMC assessed as reduction in anti-human CD28 a... 28489362
PI3-kinase p110-delta/p85-alpha Ki = 1.585 nM 8.8 Inhibition of human recombinant full length N-terminal His6-tagged PI3K p110delt... 28489362
PI3-kinase p110-delta/p85-alpha Ki = 3.162 nM 8.5 Inhibition of human recombinant full length N-terminal His6-tagged PI3K p110delt... 28489362
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 6.31 nM 8.2 Inhibition of PI3Kdelta in human PBMC assessed as reduction in anti-human CD28 a... 28489362

Literature References

PubMed DOI Target Context # Activities
28489362 10.1021/acs.jmedchem.7b00247 PI3-kinase p110-delta/p85-alpha 2
28489362 10.1021/acs.jmedchem.7b00247 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2

Data from ChEMBL 36 via Core Engine