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Compound Detail

CHEMBL2089109

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Cc1c(Cn2c(C3CC3)nc(=O)c3sc(N4CCOCC4)nc32)cccc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2089109
Phase Preclinical
Structure Type MOL
InChI Key PXKXPHKDCJBQCI-UHFFFAOYSA-N
4
Targets
5
Activities
2
Assay Types
3
PK Parameters
6
Publications
0
Known Names

Molecular Properties

450.5
MW (Da)
3.94
ALogP
7
HBA
0
HBD
60.2
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21F3N4O2S
MW 450.49
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.73

Activity Summary

IC50 4 meas. best 9.3
EC50 1 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 9.3 9.3 0.5 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 EC50 8.05 8.05 9.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.8 7.8 16.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.0 6.0 1000.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.89 5.89 1300.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 48.6 mL.min-1.kg-1 Mus musculus
F 54.0 % Mus musculus
T1/2 0.75 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 0.5 nM 9.3 Inhibition of PI3K beta by continuous TR-FRET assay 24900504
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform EC50 = 9.0 nM 8.05 Inhibition of PI3K beta in human PTEN-deficient MDA-MB-468 cells assessed as inh... 24900504
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 16.0 nM 7.8 Inhibition of PI3K delta by continuous TR-FRET assay 24900504
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1000.0 nM 6.0 Inhibition of PI3K gamma by continuous TR-FRET assay 24900504
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 1300.0 nM 5.89 Inhibition of PI3K alpha by continuous TR-FRET assay 24900504

Literature References

PubMed DOI Target Context # Activities
24900504 10.1021/ml300045b Mus musculus 5
24900504 10.1021/ml300045b Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 2
24900504 10.1021/ml300045b MDA-MB-468 1
24900504 10.1021/ml300045b Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
24900504 10.1021/ml300045b Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
24900504 10.1021/ml300045b Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1

Data from ChEMBL 36 via Core Engine