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Compound Detail

CHEMBL1615183

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

Basic Information

ChEMBL ID CHEMBL1615183
Phase Preclinical
Structure Type MOL
InChI Key DMMFPXAFVNDPCA-UHFFFAOYSA-N
6
Targets
11
Activities
1
Assay Types
8
PK Parameters
18
Publications
0
Known Names

Molecular Properties

307.3
MW (Da)
1.57
ALogP
8
HBA
3
HBD
123.2
PSA (Ų)
0.52
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 C14H13N9
MW 307.32
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness -1.53

Activity Summary

IC50 11 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 7.64 7.22 23.0 4
Unchecked
CHEMBL612545
 IC50 6.78 6.78 166.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.5 6.5 320.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.29 6.29 510.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.1 6.1 798.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.06 6.06 870.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 1680.0 nM Rattus norvegicus
CL 79.0 mL.min-1.g-1 Homo sapiens
CL 52.0 mL.min-1.g-1 Rattus norvegicus
CL 28.0 mL.min-1.g-1 Rattus norvegicus
CL 31.67 mL.min-1.kg-1 Rattus norvegicus
F 6.3 % Rattus norvegicus
F 6.0 % Rattus norvegicus
T1/2 0.72 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 = 23.0 nM 7.64 Inhibition of mTOR by LanthaScreen assay 22765895
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 = 55.0 nM 7.26 Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation... 21376583
Unchecked IC50 = 166.0 nM 6.78 Inhibition of mTORC1-mediated pS6 Ser240/244-phosphorylation in human U87MG cell... 22765895
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 320.0 nM 6.5 Inhibition of PI3Kgamma 21376583
Serine/threonine-protein kinase mTOR IC50 = 390.0 nM 6.41 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 = 510.0 nM 6.29 Inhibition of PI3Kdelta 21376583
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 800.0 nM 6.1 Inhibition of PI3Kalpha 21376583
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 798.0 nM 6.1 Inhibition of PI3Kalpha by AlphaScreen assay 22765895
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 870.0 nM 6.06 Inhibition of PI3Kbeta 21376583
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 875.0 nM 6.06 Inhibition of PI3Kbeta by AlphaScreen assay 22765895

Literature References

PubMed DOI Target Context # Activities
21376583 10.1016/j.bmcl.2011.02.007 Rattus norvegicus 6
21376583 10.1016/j.bmcl.2011.02.007 Unchecked 4
21376583 10.1016/j.bmcl.2011.02.007 Serine/threonine-protein kinase mTOR 3
22765895 10.1016/j.bmcl.2012.06.033 Unchecked 3
22765895 10.1016/j.bmcl.2012.06.033 No relevant target 3
22765895 10.1016/j.bmcl.2012.06.033 LLC-PK1 3
21376583 10.1016/j.bmcl.2011.02.007 Liver microsomes 2
22765895 10.1016/j.bmcl.2012.06.033 Serine/threonine-protein kinase mTOR 1
22765895 10.1016/j.bmcl.2012.06.033 Rattus norvegicus 1
22765895 10.1016/j.bmcl.2012.06.033 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
22765895 10.1016/j.bmcl.2012.06.033 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
21376583 10.1016/j.bmcl.2011.02.007 No relevant target 1
21376583 10.1016/j.bmcl.2011.02.007 Plasma 1
21376583 10.1016/j.bmcl.2011.02.007 Liver 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 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 beta isoform 1
21376583 10.1016/j.bmcl.2011.02.007 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1

Data from ChEMBL 36 via Core Engine