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Compound Detail

CHEMBL2152768

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CC(C)(O)C1CCN(Cc2ccc3nc(-c4c(F)ccc5[nH]ccc45)nc(N4CCOCC4)c3n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2152768
Phase Preclinical
Structure Type MOL
InChI Key ONEJEIKQLAZPNN-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
24
PK Parameters
20
Publications
0
Known Names

Molecular Properties

504.6
MW (Da)
4.13
ALogP
7
HBA
2
HBD
90.4
PSA (Ų)
0.42
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 C28H33FN6O2
MW 504.61
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.93

Activity Summary

IC50 10 meas. best 8.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.46 7.9829 3.4 7
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.1 6.1 794.3 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.9 5.9 1258.9 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.8 5.8 1584.9 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1261.53 ng.hr.mL-1 Mus musculus
AUC 1311.99 ng.hr.mL-1 Rattus norvegicus
AUC 6559.93 ng.hr.mL-1 Mus musculus
AUC 5550.71 ng.hr.mL-1 Rattus norvegicus
AUC 31790.43 ng.hr.mL-1 Mus musculus
AUC 23212.06 ng.hr.mL-1 Rattus norvegicus
CL 47.0 mL.min-1.kg-1 Mus musculus
CL 23.0 mL.min-1.kg-1 Rattus norvegicus
CL 53.0 mL.min-1.kg-1 Mus musculus
CL 59.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 900.0 nM Mus musculus
Cmax 500.0 nM Rattus norvegicus
Cmax 3900.0 nM Mus musculus
Cmax 1200.0 nM Rattus norvegicus
Cmax 14000.0 nM Mus musculus
Cmax 4700.0 nM Rattus norvegicus
F 80.0 % Mus musculus
F 90.0 % Rattus norvegicus
T1/2 2.6 hr Mus musculus
T1/2 2.6 hr Rattus norvegicus
T1/2 2.9 hr Mus musculus
T1/2 3.8 hr Rattus norvegicus
T1/2 5.0 hr Mus musculus
T1/2 4.8 hr Rattus norvegicus

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 = 3.43 nM 8.46 Inhibition of PI3Kdelta 22924688
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 3.8 nM 8.42 Inhibition of PI3K p110delta using PIP2 as substrate assessed as PIP3 formation ... 22672799
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 3.8 nM 8.42 Inhibition of PI3K p110delta (unknown origin) 25387153
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 3.981 nM 8.4 Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated fo... 28128944
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 40.0 nM 7.4 Inhibition of PI3Kdelta-mediated AKT phosphorylation in B cells in presence of h... 22672799
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 41.0 nM 7.39 Inhibition of PI3Kdelta in human whole blood assessed as upregulation of CD69 22672799
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 41.0 nM 7.39 Inhibition of PI3Kdelta in human whole blood assessed as inhibition of CD69 prod... 22924688
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 794.33 nM 6.1 Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate preincubated for... 28128944
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 1258.93 nM 5.9 Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated fo... 28128944
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1584.89 nM 5.8 Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated fo... 28128944

Literature References

PubMed DOI Target Context # Activities
22672799 10.1016/j.bmcl.2012.05.027 Mus musculus 12
22672799 10.1016/j.bmcl.2012.05.027 Rattus norvegicus 12
22672799 10.1016/j.bmcl.2012.05.027 Unchecked 7
22672799 10.1016/j.bmcl.2012.05.027 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 4
28128944 10.1021/acs.jmedchem.6b01801 Unchecked 3
22672799 10.1016/j.bmcl.2012.05.027 Plasma 3
22672799 10.1016/j.bmcl.2012.05.027 Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha 2
22672799 10.1016/j.bmcl.2012.05.027 3-phosphoinositide-dependent protein kinase 1 2
22672799 10.1016/j.bmcl.2012.05.027 Phosphatidylinositol 3-kinase catalytic subunit type 3 2
22924688 10.1021/jm300847w Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2
22672799 10.1016/j.bmcl.2012.05.027 Phosphatidylinositol 4-kinase alpha 2
22672799 10.1016/j.bmcl.2012.05.027 Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta 2
22672799 10.1016/j.bmcl.2012.05.027 Mitogen-activated protein kinase 14 2
22672799 10.1016/j.bmcl.2012.05.027 Protein kinase C beta type 2
22672799 10.1016/j.bmcl.2012.05.027 Phosphatidylinositol 4-kinase beta 2
22672799 10.1016/j.bmcl.2012.05.027 Tyrosine-protein kinase Lyn 2
22672799 10.1016/j.bmcl.2012.05.027 Cyclin-dependent kinase 5/CDK5 activator 1 2
22672799 10.1016/j.bmcl.2012.05.027 RAC-beta serine/threonine-protein kinase 1
22672799 10.1016/j.bmcl.2012.05.027 RAC-alpha serine/threonine-protein kinase 1
22672799 10.1016/j.bmcl.2012.05.027 Aurora kinase C 1

Data from ChEMBL 36 via Core Engine