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Compound Detail

CHEMBL2064330

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Cn1c(Cc2nc(N3CCOCC3)cc(=O)[nH]2)nc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2064330
Phase Preclinical
Structure Type MOL
InChI Key XLESLWHDVUIEMT-UHFFFAOYSA-N
6
Targets
14
Activities
2
Assay Types
12
PK Parameters
20
Publications
0
Known Names

Molecular Properties

325.4
MW (Da)
1.08
ALogP
6
HBA
1
HBD
76.0
PSA (Ų)
0.78
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 C17H19N5O2
MW 325.37
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.80

Activity Summary

IC50 12 meas. best 7.12
EC50 2 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 7.12 7.0067 76.0 6
Unchecked
CHEMBL612545
 IC50 7.12 7.12 76.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 5.86 5.7667 1395.0 3
Mus musculus
CHEMBL375
 EC50 5.8 5.74 1600.0 2
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

Pharmacokinetic Data

Parameter Value Units Species
AUC 1950.0 ng.hr.mL-1 Mus musculus
AUC 1950.0 ng.hr.mL-1 Mus musculus
AUC 1950.0 ng.hr.mL-1 Mus musculus
AUC 846.0 ng.hr.mL-1 Mus musculus
AUC 846.0 ng.hr.mL-1 Mus musculus
AUC 850.0 ng.hr.mL-1 Mus musculus
CL 51.67 mL.min-1.kg-1 Mus musculus
Cmax 1970.06 nM Mus musculus
F 26.0 % Mus musculus
T1/2 4.4 hr Mus musculus
T1/2 3.9 hr Mus musculus
Tmax 0.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 76.0 nM 7.12 Inhibition of mTORC2-mediated Akt phosphorylation at Ser473 residue in PTEN-defi... 22524426
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 76.0 nM 7.12 Inhibition of human PI3Kbeta-mediated Akt phosphorylation at Ser473 residue expr... 22524426
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 76.0 nM 7.12 Inhibition of PI3Kbeta-mediated Akt phosphorylation at S473 in PTEN-deficient hu... 24387221
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 86.0 nM 7.07 Inhibition of human PI3Kbeta-mediated Akt phosphorylation at Ser473 residue expr... 22524426
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 99.0 nM 7.0 Inhibition of N-terminus poly-His tagged human PI3Kbeta expressed in baculovirus... 22524426
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 99.0 nM 7.0 Inhibition of N-terminal ploy-His-tagged human PI3Kbeta expressed in baculovirus... 24387221
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 188.0 nM 6.73 Inhibition of human PI3Kbeta-mediated Akt phosphorylation at T308 residue expres... 22524426
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 1395.0 nM 5.86 Inhibition of poly-His tagged human PI3Kdelta expressed in baculovirus infected ... 22524426
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 1395.0 nM 5.86 Inhibition of N-terminal ploy-His-tagged human PI3Kdelta expressed in baculoviru... 24387221
Mus musculus EC50 = 1600.0 nM 5.8 Inhibition of Akt phosphorylation at T308 residue in plasma of po dosed SCID mou... 22524426
Mus musculus EC50 = 2100.0 nM 5.68 Inhibition of Akt phosphorylation at T308 residue in tumor of po dosed SCID mous... 22524426
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 2655.0 nM 5.58 Inhibition of human PI3Kdelta-mediated Akt phosphorylation at Ser473 residue exp... 22524426
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
22524426 10.1021/jm300241b Mus musculus 22
22524426 10.1021/jm300241b Plasma 7
22524426 10.1021/jm300241b ADMET 6
22524426 10.1021/jm300241b Unchecked 5
22524426 10.1021/jm300241b Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 4
22524426 10.1021/jm300241b Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 2
24387221 10.1021/jm401642q Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 2
22524426 10.1021/jm300241b Serine/threonine-protein kinase mTOR 2
22524426 10.1021/jm300241b Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2
22524426 10.1021/jm300241b Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 2
22524426 10.1021/jm300241b No relevant target 1
22524426 10.1021/jm300241b Caco-2 1
22524426 10.1021/jm300241b Cytochrome P450 3A4 1
22524426 10.1021/jm300241b Nucleic Acid 1
22524426 10.1021/jm300241b PC-3 1
24387221 10.1021/jm401642q Caco-2 1
22524426 10.1021/jm300241b Liver microsomes 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