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Compound Detail

CHEMBL1762790

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Cc1nc(N)nc(-n2c(Nc3cc(O)cc(O)c3)nc3ccccc32)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1762790
Phase Preclinical
Structure Type MOL
InChI Key ONHIMGKUIUZJBD-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
2.26
ALogP
9
HBA
4
HBD
135.0
PSA (Ų)
0.44
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 C17H15N7O2
MW 349.35
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.78

Activity Summary

IC50 7 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 9.7 8.3367 0.2 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 9.7 9.7 0.2 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 9.4 9.4 0.4 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 9.22 9.22 0.6 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 8.3 8.3 5.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 0.2 nM 9.7 Inhibition of PI3Kbeta 21376583
Serine/threonine-protein kinase mTOR IC50 = 0.2 nM 9.7 Inhibition of mTOR assessed as inhibition of phosphorylation of 4EBP1 by Lantha-... 21376583
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 0.4 nM 9.4 Inhibition of PI3Kdelta 21376583
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 0.6 nM 9.22 Inhibition of PI3Kalpha 21376583
Serine/threonine-protein kinase mTOR IC50 = 5.0 nM 8.3 Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation... 21376583
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 5.0 nM 8.3 Inhibition of PI3Kgamma 21376583
Serine/threonine-protein kinase mTOR IC50 = 97.0 nM 7.01 Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation... 21376583

Literature References

PubMed DOI Target Context # Activities
21376583 10.1016/j.bmcl.2011.02.007 Serine/threonine-protein kinase mTOR 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

Data from ChEMBL 36 via Core Engine