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Compound Detail

CHEMBL1760161

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Cc1nc(N)nc(-n2c(Nc3ccon3)nc3ccccc32)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1760161
Phase Preclinical
Structure Type MOL
InChI Key RYMLCKLNKBGUNK-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
6
PK Parameters
8
Publications
0
Known Names

Molecular Properties

308.3
MW (Da)
1.83
ALogP
9
HBA
2
HBD
120.6
PSA (Ų)
0.59
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 C14H12N8O
MW 308.31
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness -1.49

Activity Summary

IC50 7 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 6.82 6.2933 150.0 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.08 6.08 840.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 5.89 5.89 1300.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.64 5.64 2300.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.51 5.51 3100.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1930.0 nM Rattus norvegicus
CL 30.0 mL.min-1.kg-1 Rattus norvegicus
CL 39.0 mL.min-1.g-1 Homo sapiens
CL 46.0 mL.min-1.g-1 Rattus norvegicus
F - % Rattus norvegicus
T1/2 0.5 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 = 150.0 nM 6.82 Inhibition of mTOR assessed as inhibition of phosphorylation of 4EBP1 by Lantha-... 21376583
Serine/threonine-protein kinase mTOR IC50 = 260.0 nM 6.58 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 = 840.0 nM 6.08 Inhibition of PI3Kalpha 21376583
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 1300.0 nM 5.89 Inhibition of PI3Kdelta 21376583
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 2300.0 nM 5.64 Inhibition of PI3Kgamma 21376583
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 3100.0 nM 5.51 Inhibition of PI3Kbeta 21376583
Serine/threonine-protein kinase mTOR IC50 = 3300.0 nM 5.48 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 Rattus norvegicus 5
21376583 10.1016/j.bmcl.2011.02.007 Serine/threonine-protein kinase mTOR 3
21376583 10.1016/j.bmcl.2011.02.007 Liver microsomes 2
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 Plasma 1

Data from ChEMBL 36 via Core Engine