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Compound Detail

CHEMBL3408272

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CN(C)C(=O)c1cc(CNc2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3408272
Phase Preclinical
Structure Type MOL
InChI Key SKJQTAKRMQWQSC-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

443.4
MW (Da)
3.22
ALogP
6
HBA
1
HBD
75.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23F2N3O4
MW 443.45
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.07

Activity Summary

IC50 6 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 8.1 7.78 8.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.1 7.1 80.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.03 6.265 93.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.5 5.5 3200.0 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 beta isoform IC50 = 8.0 nM 8.1 Inhibition of human recombinant PI3Kbeta using PIP2 by Kinase-Glo Plus assay 25514658
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 35.0 nM 7.46 Inhibition of PI3Kbeta in PTEN-null human MDA-MB-468 cells assessed as inhibitio... 25514658
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 80.0 nM 7.1 Inhibition of human recombinant PI3Kdelta using PIP2 by Kinase-Glo Plus assay 25514658
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 93.0 nM 7.03 Inhibition of human recombinant PI3Kalpha using PIP2 by Kinase-Glo Plus assay 25514658
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 3200.0 nM 5.5 Inhibition of human recombinant PI3Kgamma using PIP2 by Kinase-Glo Plus assay 25514658
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 3200.0 nM 5.5 Inhibition of PI3Kalpha mutant human BT474 cells assessed as inhibition of Akt p... 25514658

Literature References

PubMed DOI Target Context # Activities
25514658 10.1021/jm501629p Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 2
25514658 10.1021/jm501629p Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 2
25514658 10.1021/jm501629p Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
25514658 10.1021/jm501629p Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
25514658 10.1021/jm501629p No relevant target 1
25514658 10.1021/jm501629p Hepatocyte 1
25514658 10.1021/jm501629p ADMET 1
25514658 10.1021/jm501629p Unchecked 1

Data from ChEMBL 36 via Core Engine