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Compound Detail

CHEMBL5761442

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C[C@H](Nc1ncnc(N)c1C#N)c1cc2ncc(Cl)n2nc1-c1ccccc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5761442
Phase Preclinical
Structure Type MOL
InChI Key FKPSXLVIMZWHTE-JTQLQIEISA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

458.8
MW (Da)
4.49
ALogP
8
HBA
2
HBD
117.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H14ClF3N8
MW 458.84
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.48

Activity Summary

IC50 6 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.52 8.52 3.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.71 6.71 195.0 2
Phosphatidylinositol 3-kinase regulatory subunit beta
CHEMBL4437
 IC50 6.35 6.35 450.0 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 = 3.0 nM 8.52 Transcreener KINASE Assay: Briefly, the Transcreener KINASE Assay was designed a... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 3.0 nM 8.52 Fluorescent Determination of PI3K Enzyme Activity: PI3K kinases including p110α/... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 195.0 nM 6.71 Transcreener KINASE Assay: Briefly, the Transcreener KINASE Assay was designed a... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 195.0 nM 6.71 Fluorescent Determination of PI3K Enzyme Activity: PI3K kinases including p110α/... -
Phosphatidylinositol 3-kinase regulatory subunit beta IC50 = 450.0 nM 6.35 Transcreener KINASE Assay: Briefly, the Transcreener KINASE Assay was designed a... -
Phosphatidylinositol 3-kinase regulatory subunit beta IC50 = 450.0 nM 6.35 Fluorescent Determination of PI3K Enzyme Activity: PI3K kinases including p110α/... -

Data from ChEMBL 36 via Core Engine