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Compound Detail

CHEMBL2064328

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Cc1cc(C(C)Nc2ccccc2)c2oc(N3CCOCC3)cc(=O)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2064328
Phase Preclinical
Structure Type MOL
InChI Key VRCXIJAYLCUSHC-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

364.4
MW (Da)
4.11
ALogP
5
HBA
1
HBD
54.7
PSA (Ų)
0.75
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 C22H24N2O3
MW 364.44
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.74

Activity Summary

IC50 12 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 8.52 7.814 3.0 5
Unchecked
CHEMBL612545
 IC50 8.52 8.52 3.0 1
DNA-dependent protein kinase catalytic subunit
CHEMBL3142
 IC50 6.92 6.92 120.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.58 6.38 260.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.58 5.58 2600.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.39 5.39 4100.0 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 = 3.0 nM 8.52 Inhibition of human PI3Kbeta-mediated Akt phosphorylation at T308 residue expres... 22524426
Unchecked IC50 = 3.0 nM 8.52 Inhibition of mTORC2-mediated Akt phosphorylation at Ser473 residue in PTEN-defi... 22524426
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 3.0 nM 8.52 Inhibition of human PI3Kbeta-mediated Akt phosphorylation at Ser473 residue expr... 22524426
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 28.0 nM 7.55 Inhibition of N-terminus poly-His tagged human PI3Kbeta expressed in baculovirus... 22524426
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 57.0 nM 7.24 Inhibition of PI3Kbeta (unknown origin) -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 57.0 nM 7.24 Inhibition of PI3Kbeta (unknown origin) incubated for 20 mins in presence of gam... 38477582
DNA-dependent protein kinase catalytic subunit IC50 = 120.0 nM 6.92 Inhibition of DNA-PK (unknown origin) in the presence of ATP 35752141
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 260.0 nM 6.58 Inhibition of PI3Kdelta (unknown origin) -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 658.0 nM 6.18 Inhibition of poly-His tagged human PI3Kdelta expressed in baculovirus infected ... 22524426
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 2600.0 nM 5.58 Inhibition of PI3Kalpha (unknown origin) -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 2600.0 nM 5.58 Inhibition of PI3Kalpha (unknown origin) incubated for 20 mins in presence of ga... 38477582
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 4100.0 nM 5.39 Inhibition of PI3Kgamma (unknown origin) -

Literature References

PubMed DOI Target Context # Activities
22524426 10.1021/jm300241b Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 3
22524426 10.1021/jm300241b Unchecked 2
22524426 10.1021/jm300241b Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
22524426 10.1021/jm300241b Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
22524426 10.1021/jm300241b Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
- 10.1039/C2MD20044A Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
- 10.1039/C2MD20044A Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
- 10.1039/C2MD20044A Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
- 10.1039/C2MD20044A Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
35752141 10.1016/j.bmc.2022.116832 DNA-dependent protein kinase catalytic subunit 1
38477582 10.1021/acs.jmedchem.4c00078 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
38477582 10.1021/acs.jmedchem.4c00078 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1

Data from ChEMBL 36 via Core Engine