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Compound Detail

CHEMBL1760158

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Cc1nc(N)nc(-n2c(Nc3ccc4cn[nH]c4c3)nc3ccccc32)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1760158
Phase Preclinical
Structure Type MOL
InChI Key GOVRODSIEWESJN-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

357.4
MW (Da)
2.72
ALogP
8
HBA
3
HBD
123.2
PSA (Ų)
0.45
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 C18H15N9
MW 357.38
Aromatic Rings 5
Heavy Atoms 27
NP-Likeness -1.66

Activity Summary

IC50 7 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 7.57 6.77 27.0 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.7 6.7 200.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.7 6.7 200.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.5 6.5 320.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.2 6.2 630.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase mTOR IC50 = 27.0 nM 7.57 Inhibition of mTOR assessed as inhibition of phosphorylation of 4EBP1 by Lantha-... 21376583
Serine/threonine-protein kinase mTOR IC50 = 120.0 nM 6.92 Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation... 21376583
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 200.0 nM 6.7 Inhibition of PI3Kalpha 21376583
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 200.0 nM 6.7 Inhibition of PI3Kgamma 21376583
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 320.0 nM 6.5 Inhibition of PI3Kdelta 21376583
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 630.0 nM 6.2 Inhibition of PI3Kbeta 21376583
Serine/threonine-protein kinase mTOR IC50 = 1500.0 nM 5.82 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