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Compound Detail

CHEMBL4084897

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COc1ccc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1N1CCOC(C)(C)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4084897
Phase Preclinical
Structure Type MOL
InChI Key TYTIRADWCZUZHM-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

435.4
MW (Da)
3.15
ALogP
7
HBA
1
HBD
95.0
PSA (Ų)
0.68
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 C20H20F3N5O3
MW 435.41
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.82

Activity Summary

IC50 3 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.82 7.82 15.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.72 6.72 190.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.57 6.57 270.0 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 = 15.0 nM 7.82 Inhibition of PI3Kdelta (unknown origin) after 60 mins using fluorescein-labeled... 28209465
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 190.0 nM 6.72 Inhibition of PI3Kgamma (unknown origin) after 60 mins using fluorescein-labeled... 28209465
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 270.0 nM 6.57 Inhibition of PI3Kalpha (unknown origin) after 60 mins using fluorescein-labeled... 28209465

Literature References

PubMed DOI Target Context # Activities
28209465 10.1016/j.bmcl.2017.01.077 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
28209465 10.1016/j.bmcl.2017.01.077 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
28209465 10.1016/j.bmcl.2017.01.077 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
28209465 10.1016/j.bmcl.2017.01.077 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1

Data from ChEMBL 36 via Core Engine