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Compound Detail

CHEMBL1760170

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Cc1nc(NCCC#N)nc(-n2c(Nc3cc[nH]n3)nc3ccccc32)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1760170
Phase Preclinical
Structure Type MOL
InChI Key XOMIZGULIHREBM-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names

Molecular Properties

360.4
MW (Da)
2.31
ALogP
9
HBA
3
HBD
133.0
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16N10
MW 360.39
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.76

Activity Summary

IC50 7 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 7.22 6.7333 60.0 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 5.24 5.24 5800.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.21 5.21 6200.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.11 5.11 7700.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 4.81 4.81 15400.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1020.0 nM Rattus norvegicus
F - % Rattus norvegicus
T1/2 0.7 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 = 60.0 nM 7.22 Inhibition of mTOR assessed as inhibition of phosphorylation of 4EBP1 by Lantha-... 21376583
Serine/threonine-protein kinase mTOR IC50 = 82.0 nM 7.09 Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation... 21376583
Serine/threonine-protein kinase mTOR IC50 = 1300.0 nM 5.89 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 = 5800.0 nM 5.24 Inhibition of PI3Kdelta 21376583
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 6200.0 nM 5.21 Inhibition of PI3Kgamma 21376583
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 7700.0 nM 5.11 Inhibition of PI3Kalpha 21376583
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 15400.0 nM 4.81 Inhibition of PI3Kbeta 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 Rattus norvegicus 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 Plasma 1

Data from ChEMBL 36 via Core Engine