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Compound Detail

CHEMBL3643349

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COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)C5CCOCC5)C4)c3C2)cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3643349
Phase Preclinical
Structure Type MOL
InChI Key VHBAXDNZLJTAHW-IBGZPJMESA-N
7
Targets
17
Activities
1
Assay Types
1
PK Parameters
14
Publications
0
Known Names

Molecular Properties

453.5
MW (Da)
2.16
ALogP
8
HBA
0
HBD
89.9
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H31N5O4
MW 453.54
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.32

Activity Summary

IC50 17 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.82 7.484 15.0 5
B-cell
CHEMBL614701
 IC50 7.62 7.62 24.0 1
Unchecked
CHEMBL612545
 IC50 7.04 6.93 92.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL2216745
 IC50 7.01 7.01 98.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.71 5.594 1940.0 5
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.38 5.275 4150.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.18 5.18 6600.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.67 hr Mus musculus

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 = 15.0 nM 7.82 Inhibition of PI3Kdelta (unknown origin) using phosphatidylinositol as substrate... 29631787
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 15.0 nM 7.82 Inhibition of PI3Kdelta (unknown origin) using phosphatidyl inositol as substrat... 30755348
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 15.0 nM 7.82 Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in... -
B-cell IC50 = 24.0 nM 7.62 Antiproliferative activity against anti-IgM antibody-stimulated BALB/c mouse B c... 30755348
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 76.0 nM 7.12 Inhibition of PI3Kdelta (unknown origin) using phosphatidyl inositol as substrat... 28947947
Unchecked IC50 = 92.0 nM 7.04 Inhibition of PI3Kdelta in 50% rat blood assessed as reduction in anti-IgM stimu... 28947947
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 98.0 nM 7.01 Inhibition of PI3Kdelta in Balb/c mouse splenocytes assessed as reduction in ant... 28947947
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 143.0 nM 6.84 Inhibition of recombinant human myristoylated PI3Kdelta catalytic domain express... 28947947
Unchecked IC50 = 153.0 nM 6.82 Inhibition of PI3K in rat Rat-1 cells assessed as decrease in AKT 1/2 phosphoryl... 30755348
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 1940.0 nM 5.71 Inhibition of recombinant PI3Kalpha (unknown origin) using phosphatidyl inositol... 28947947
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 2037.8 nM 5.69 Enzyme Assay: Test of Lipid Kinase Activity: The kinase reaction is performed in... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 2038.0 nM 5.69 Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol as substrate... 29631787
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 2038.0 nM 5.69 Inhibition of PI3Kalpha (unknown origin) using phosphatidyl inositol as substrat... 30755348
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 4150.0 nM 5.38 Inhibition of recombinant PI3Kbeta (unknown origin) using phosphatidyl inositol/... 28947947
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 6490.0 nM 5.19 Inhibition of recombinant human myristoylated PI3Kalpha catalytic domain express... 28947947
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 6600.0 nM 5.18 Inhibition of PI3Kgamma (unknown origin) using phosphatidyl inositol as substrat... 28947947
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 6790.0 nM 5.17 Inhibition of recombinant human myristoylated PI3Kbeta catalytic domain expresse... 28947947

Literature References

PubMed DOI Target Context # Activities
28947947 10.1021/acsmedchemlett.7b00293 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 3
28947947 10.1021/acsmedchemlett.7b00293 No relevant target 3
28947947 10.1021/acsmedchemlett.7b00293 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 2
28947947 10.1021/acsmedchemlett.7b00293 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 2
28947947 10.1021/acsmedchemlett.7b00293 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
28947947 10.1021/acsmedchemlett.7b00293 Unchecked 1
28947947 10.1021/acsmedchemlett.7b00293 ADMET 1
29631787 10.1016/j.bmc.2018.03.042 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
29631787 10.1016/j.bmc.2018.03.042 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
30755348 10.1016/j.bmc.2019.02.001 Unchecked 1
30755348 10.1016/j.bmc.2019.02.001 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
30755348 10.1016/j.bmc.2019.02.001 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
30755348 10.1016/j.bmc.2019.02.001 B-cell 1
30755348 10.1016/j.bmc.2019.02.001 ADMET 1

Data from ChEMBL 36 via Core Engine