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Compound Detail

CHEMBL3112863

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CC1(C)Cc2ccccc2N1C(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3112863
Phase Preclinical
Structure Type MOL
InChI Key XKPMADVSFJYDPM-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

368.4
MW (Da)
1.52
ALogP
5
HBA
1
HBD
78.5
PSA (Ų)
0.89
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 C20H24N4O3
MW 368.44
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.20

Activity Summary

IC50 5 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 7.11 7.05 78.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.24 6.24 580.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.0 5.0 10000.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.0 5.0 10000.0 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 = 78.0 nM 7.11 Inhibition of PI3Kbeta-mediated Akt phosphorylation at S473 in PTEN-deficient hu... 24387221
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 102.0 nM 6.99 Inhibition of N-terminal ploy-His-tagged human PI3Kbeta expressed in baculovirus... 24387221
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 580.0 nM 6.24 Inhibition of N-terminal ploy-His-tagged human PI3Kdelta expressed in baculoviru... 24387221
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 10000.0 nM 5.0 Inhibition of C-terminal ploy-His-tagged human PI3Kgamma expressed in baculoviru... 24387221
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 10000.0 nM 5.0 Inhibition of N-terminal ploy-His-tagged human PI3Kalpha expressed in baculoviru... 24387221

Literature References

PubMed DOI Target Context # Activities
24387221 10.1021/jm401642q Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 2
24387221 10.1021/jm401642q Caco-2 1
24387221 10.1021/jm401642q No relevant target 1
24387221 10.1021/jm401642q Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
24387221 10.1021/jm401642q Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
24387221 10.1021/jm401642q Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1

Data from ChEMBL 36 via Core Engine