Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1760168

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CNc1nc(C)nc(-n2c(Nc3cc[nH]n3)nc3ccccc32)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1760168
Phase Preclinical
Structure Type MOL
InChI Key QVKFMCDAOONIMX-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
8
PK Parameters
8
Publications
0
Known Names

Molecular Properties

321.4
MW (Da)
2.03
ALogP
8
HBA
3
HBD
109.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H15N9
MW 321.35
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -1.54

Activity Summary

IC50 7 meas. best 7.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 7.09 6.77 81.0 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.05 6.05 890.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.66 5.66 2200.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.5 5.5 3200.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.35 5.35 4500.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3600.0 nM Rattus norvegicus
AUC 1490.0 nM Rattus norvegicus
AUC 652.34 ng.hr.mL-1 Rattus norvegicus
CL 15.5 mL.min-1.kg-1 Rattus norvegicus
F 20.7 % Rattus norvegicus
Fu 0.65 uM Rattus norvegicus
Fu 0.3 uM Rattus norvegicus
T1/2 0.56 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase mTOR IC50 = 81.0 nM 7.09 Inhibition of mTOR assessed as inhibition of phosphorylation of 4EBP1 by Lantha-... 21376583
Serine/threonine-protein kinase mTOR IC50 = 100.0 nM 7.0 Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation... 21376583
Serine/threonine-protein kinase mTOR IC50 = 600.0 nM 6.22 Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation... 21376583
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 890.0 nM 6.05 Inhibition of PI3Kdelta 21376583
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 2200.0 nM 5.66 Inhibition of PI3Kalpha 21376583
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 3200.0 nM 5.5 Inhibition of PI3Kgamma 21376583
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 4500.0 nM 5.35 Inhibition of PI3Kbeta 21376583

Literature References

PubMed DOI Target Context # Activities
21376583 10.1016/j.bmcl.2011.02.007 Rattus norvegicus 8
21376583 10.1016/j.bmcl.2011.02.007 Serine/threonine-protein kinase mTOR 6
21376583 10.1016/j.bmcl.2011.02.007 Plasma 3
21376583 10.1016/j.bmcl.2011.02.007 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
21376583 10.1016/j.bmcl.2011.02.007 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
21376583 10.1016/j.bmcl.2011.02.007 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
21376583 10.1016/j.bmcl.2011.02.007 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
21376583 10.1016/j.bmcl.2011.02.007 No relevant target 1

Data from ChEMBL 36 via Core Engine