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Compound Detail

CHEMBL3408273

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CN(C)C(=O)c1cc(CN(C)c2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3408273
Phase Preclinical
Structure Type MOL
InChI Key NWMAIWLSPZJKEN-UHFFFAOYSA-N
5
Targets
14
Activities
1
Assay Types
1
PK Parameters
17
Publications
0
Known Names

Molecular Properties

457.5
MW (Da)
3.25
ALogP
6
HBA
0
HBD
66.2
PSA (Ų)
0.59
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 C24H25F2N3O4
MW 457.48
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.00

Activity Summary

IC50 14 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 8.15 7.844 7.0 5
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 8.0 7.3175 10.0 4
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.57 7.57 27.0 2
Unchecked
CHEMBL612545
 IC50 6.07 6.07 850.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.85 5.85 1400.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 2241.65 ng.hr.mL-1 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 = 7.0 nM 8.15 Inhibition of human recombinant PI3Kbeta using PIP2 by Kinase-Glo Plus assay 25514658
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 7.0 nM 8.15 Inhibition of human recombinant PI3Kbeta using PIP2 as substrate preincubated fo... 26996374
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 10.0 nM 8.0 Tight binding affinity to human recombinant PI3Kalpha using PIP2 as substrate pr... 26996374
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 10.0 nM 8.0 Tight binding affinity to human recombinant PI3Kbeta using PIP2 as substrate pre... 26996374
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 25.0 nM 7.6 Inhibition of human recombinant PI3Kalpha using PIP2 by Kinase-Glo Plus assay 25514658
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 25.0 nM 7.6 Inhibition of human recombinant PI3Kalpha using PIP2 as substrate preincubated f... 26996374
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 27.0 nM 7.57 Inhibition of human recombinant PI3Kdelta using PIP2 by Kinase-Glo Plus assay 25514658
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 27.0 nM 7.57 Inhibition of human recombinant PI3Kdelta using PIP2 as substrate preincubated f... 26996374
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 beta isoform IC50 = 35.0 nM 7.46 Inhibition of PI3Kbeta in PTEN deficient human MDA-MB-468 cells assessed as inhi... 26996374
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 850.0 nM 6.07 Inhibition of PI3Kalpha mutant human BT474 cells assessed as inhibition of Akt p... 25514658
Unchecked IC50 = 850.0 nM 6.07 Inhibition of PI3Kalpha mutant in human BT474 cells assessed as inhibition of AK... 26996374
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1400.0 nM 5.85 Inhibition of human recombinant PI3Kgamma using PIP2 by Kinase-Glo Plus assay 25514658
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1400.0 nM 5.85 Inhibition of human recombinant PI3Kgamma using PIP2 as substrate preincubated f... 26996374

Literature References

PubMed DOI Target Context # Activities
26996374 10.1016/j.bmcl.2016.03.034 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 3
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 alpha isoform 2
26996374 10.1016/j.bmcl.2016.03.034 Unchecked 2
26996374 10.1016/j.bmcl.2016.03.034 No relevant target 2
26996374 10.1016/j.bmcl.2016.03.034 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 2
26996374 10.1016/j.bmcl.2016.03.034 Mus musculus 1
26996374 10.1016/j.bmcl.2016.03.034 ADMET 1
26996374 10.1016/j.bmcl.2016.03.034 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
26996374 10.1016/j.bmcl.2016.03.034 Hepatocyte 1
26996374 10.1016/j.bmcl.2016.03.034 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
25514658 10.1021/jm501629p Unchecked 1
25514658 10.1021/jm501629p ADMET 1
25514658 10.1021/jm501629p Hepatocyte 1
25514658 10.1021/jm501629p No relevant target 1
25514658 10.1021/jm501629p Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
25514658 10.1021/jm501629p Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1

Data from ChEMBL 36 via Core Engine