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Compound Detail

CHEMBL2064331

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O=c1cc(N2CCOCC2)nc(Cc2nc3cc(F)ccc3[nH]2)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2064331
Phase Preclinical
Structure Type MOL
InChI Key OZYPJCFRMNJWPZ-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

329.3
MW (Da)
1.21
ALogP
5
HBA
2
HBD
86.9
PSA (Ų)
0.75
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 C16H16FN5O2
MW 329.33
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.90

Activity Summary

IC50 5 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 7.52 7.3033 30.0 3
Unchecked
CHEMBL612545
 IC50 7.39 7.39 41.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.66 6.66 219.0 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 = 30.0 nM 7.52 Inhibition of N-terminus poly-His tagged human PI3Kbeta expressed in baculovirus... 22524426
Unchecked IC50 = 41.0 nM 7.39 Inhibition of mTORC2-mediated Akt phosphorylation at Ser473 residue in PTEN-defi... 22524426
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 41.0 nM 7.39 Inhibition of human PI3Kbeta-mediated Akt phosphorylation at Ser473 residue expr... 22524426
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 100.0 nM 7.0 Inhibition of human PI3Kbeta-mediated Akt phosphorylation at T308 residue expres... 22524426
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 219.0 nM 6.66 Inhibition of poly-His tagged human PI3Kdelta expressed in baculovirus infected ... 22524426

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 ADMET 1
22524426 10.1021/jm300241b Liver microsomes 1
22524426 10.1021/jm300241b Cytochrome P450 3A4 1
22524426 10.1021/jm300241b Caco-2 1
22524426 10.1021/jm300241b No relevant target 1
22524426 10.1021/jm300241b Serine/threonine-protein kinase mTOR 1
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

Data from ChEMBL 36 via Core Engine