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Compound Detail

CHEMBL3982304

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O=C([C@H]1CCCN1)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3982304
Phase Preclinical
Structure Type MOL
InChI Key RHXSBAVYCAXUKN-QGZVFWFLSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

513.5
MW (Da)
1.39
ALogP
10
HBA
1
HBD
104.5
PSA (Ų)
0.54
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29F2N9O2
MW 513.55
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.20

Activity Summary

IC50 6 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.05 7.985 9.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 7.52 7.48 30.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.58 5.58 2611.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.23 5.23 5859.0 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 = 9.0 nM 8.05 Inhibition of PI3Kdelta N836D mutant (unknown origin) expressed in Sf21 cells co... 27561716
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 12.0 nM 7.92 Inhibition of PI3Kdelta (unknown origin) expressed in Escherichia coli-infected ... 27387421
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 30.0 nM 7.52 Inhibition of PI3Kbeta in human washed platelets assessed as suppression of ADP-... 27387421
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 36.0 nM 7.44 Inhibition of PI3Kbeta (unknown origin) expressed in Escherichia coli-infected f... 27387421
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 2611.0 nM 5.58 Inhibition of PI3Kalpha (unknown origin) expressed in baculovirus expression sys... 27561716
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 5859.0 nM 5.23 Inhibition of PI3Kgamma (unknown origin) expressed in baculovirus expression sys... 27561716

Literature References

PubMed DOI Target Context # Activities
27387421 10.1016/j.ejmech.2016.06.010 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 3
27561716 10.1016/j.bmcl.2016.08.028 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 3
27561716 10.1016/j.bmcl.2016.08.028 Unchecked 2
27387421 10.1016/j.ejmech.2016.06.010 Proteinase-activated receptor 1 1
27387421 10.1016/j.ejmech.2016.06.010 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
27561716 10.1016/j.bmcl.2016.08.028 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
27561716 10.1016/j.bmcl.2016.08.028 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1

Data from ChEMBL 36 via Core Engine