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Compound Detail

CHEMBL4457478

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COc1ccc2nc([C@H](C)Nc3ncnc4[nH]cnc34)n(-c3cc(F)cc(F)c3)c2n1

Basic Information

ChEMBL ID CHEMBL4457478
Phase Preclinical
Structure Type MOL
InChI Key GXZWLOQZFYOLOV-JTQLQIEISA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

422.4
MW (Da)
3.55
ALogP
8
HBA
2
HBD
106.4
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16F2N8O
MW 422.40
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -1.47

Activity Summary

IC50 1 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
IC50 7.96 7.96 11.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
30582813 10.1021/acs.jmedchem.8b01298 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1

Data from ChEMBL 36 via Core Engine