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Compound Detail

CHEMBL1684986

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Nc1ncc(-c2nc(N3CCOCC3)nc3c2CCN3c2cccnc2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1684986
Phase Preclinical
Structure Type MOL
InChI Key WZVLQVVHYKFKAZ-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
30
PK Parameters
19
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
1.44
ALogP
9
HBA
1
HBD
106.2
PSA (Ų)
0.73
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 C19H20N8O
MW 376.42
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.43

Activity Summary

IC50 8 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.82 7.82 15.0 2
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 7.48 7.48 33.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.48 7.48 33.0 3
HCT-116
CHEMBL394
 IC50 6.77 6.77 170.0 1
PC-3
CHEMBL390
 IC50 6.38 6.38 420.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 19400.0 ng.hr.mL-1 Mus musculus
AUC 4690.0 ng.hr.mL-1 Mus musculus
AUC 4690.0 ng.hr.mL-1 Mus musculus
AUC 3700.0 ng.hr.mL-1 Macaca fascicularis
AUC 19400.0 ng.hr.mL-1 Mus musculus
AUC 417.0 ng.hr.mL-1 Macaca fascicularis
AUC 7640.0 ng.hr.mL-1 Mus musculus
CL 35.9 mL.min-1.kg-1 Mus musculus
CL 35.9 mL.min-1.kg-1 Mus musculus
CL 24.4 mL.min-1.kg-1 Macaca fascicularis
CL 11.2 mL.min-1.g-1 Mus musculus
CL 9.7 mL.min-1.g-1 Homo sapiens
Cmax 11131.18 nM Mus musculus
Cmax 11131.18 nM Mus musculus
Cmax 110.51 nM Macaca fascicularis
Cmax 11290.58 nM Mus musculus
F 41.0 % Mus musculus
F 41.0 % Mus musculus
F 41.0 % Mus musculus
F 5.6 % Macaca fascicularis
T1/2 1.0 hr Homo sapiens
T1/2 1.183 hr Homo sapiens
T1/2 6.58 hr Mus musculus
T1/2 10.3 hr Mus musculus
T1/2 1.05 hr Mus musculus
T1/2 1.183 hr Homo sapiens
T1/2 1.0 hr Mus musculus
T1/2 1.0 hr Homo sapiens
T1/2 10.3 hr Mus musculus
T1/2 1.36 hr Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 15.0 nM 7.82 Antiproliferative activity against human KPL4 cells 21316229
NON-PROTEIN TARGET IC50 = 15.0 nM 7.82 Cytotoxicity against human KPL4 cells expressing PI3Kalpha H1047R mutant assesse... 23265889
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 33.0 nM 7.48 Inhibition of PI3Kalpha 21316229
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 33.0 nM 7.48 Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol 4,5-bisphosp... 23265889
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 33.0 nM 7.48 Inhibition of PI3Kalpha (unknown origin) by adapta universal kinase assay 26613634
PI3-kinase p110-alpha/p85-alpha IC50 = 33.0 nM 7.48 Inhibition of human PI3K p110alpha/p85alpha expressed in baculovirus preincubate... 27189888
HCT-116 IC50 = 170.0 nM 6.77 Cytotoxicity against human HCT116 cells expressing PI3Kalpha H1047R mutant asses... 23265889
PC-3 IC50 = 420.0 nM 6.38 Cytotoxicity against PTEN-deficient human PC3 cells assessed as growth inhibitio... 23265889

Literature References

PubMed DOI Target Context # Activities
26613634 10.1016/j.bmc.2015.11.009 Mus musculus 9
23265889 10.1016/j.bmcl.2012.11.112 Mus musculus 8
26613634 10.1016/j.bmc.2015.11.009 Cynomolgus monkey 7
26613634 10.1016/j.bmc.2015.11.009 ADMET 3
21316229 10.1016/j.bmcl.2011.01.065 Liver microsomes 2
23265889 10.1016/j.bmcl.2012.11.112 NON-PROTEIN TARGET 2
23265889 10.1016/j.bmcl.2012.11.112 Liver 2
23265889 10.1016/j.bmcl.2012.11.112 Liver microsomes 2
23265889 10.1016/j.bmcl.2012.11.112 PC-3 1
27189888 10.1016/j.bmc.2016.04.060 No relevant target 1
27189888 10.1016/j.bmc.2016.04.060 PI3-kinase p110-alpha/p85-alpha 1
26613634 10.1016/j.bmc.2015.11.009 Liver microsome 1
26613634 10.1016/j.bmc.2015.11.009 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
23265889 10.1016/j.bmcl.2012.11.112 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
23265889 10.1016/j.bmcl.2012.11.112 HCT-116 1
21316229 10.1016/j.bmcl.2011.01.065 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
21316229 10.1016/j.bmcl.2011.01.065 PC-3 1
21316229 10.1016/j.bmcl.2011.01.065 Mus musculus 1
21316229 10.1016/j.bmcl.2011.01.065 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine