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Compound Detail

CHEMBL2348865

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O=c1[nH]c2ncc(-c3ccc(-c4nc[nH]n4)cc3)nc2n1CCC1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2348865
Phase Preclinical
Structure Type MOL
InChI Key FFGUSRSMWFYKGK-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
6
PK Parameters
20
Publications
0
Known Names

Molecular Properties

391.4
MW (Da)
2.39
ALogP
7
HBA
2
HBD
114.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21N7O2
MW 391.44
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.34

Activity Summary

IC50 9 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 8.7 8.225 2.0 2
mTORC1
CHEMBL4296661
 IC50 8.7 8.05 2.0 2
Unchecked
CHEMBL612545
 IC50 7.75 7.75 18.0 1
mTORC2
CHEMBL4523999
 IC50 7.4 7.4 40.0 1
PC-3
CHEMBL390
 IC50 6.65 6.65 224.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.86 5.86 1380.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 43.06 ng.hr.mL-1 Rattus norvegicus
CL 32.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 24.0 nM Rattus norvegicus
F 0.85 % Rattus norvegicus
F 0.85 % Rattus norvegicus
Tmax 1.0 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 = 2.0 nM 8.7 Inhibition of recombinant mTOR (unknown origin) using GST-p70S6 as substrate aft... 23414803
mTORC1 IC50 = 2.0 nM 8.7 Inhibition of mTORC1 (unknown origin) 35688004
Unchecked IC50 = 18.0 nM 7.75 Inhibition of mTORC2 in human PC3 cells assessed as inhibition of AKTS473 phosph... 23414803
Serine/threonine-protein kinase mTOR IC50 = 18.0 nM 7.75 Inhibition of mTOR (unknown origin) 35688004
mTORC1 IC50 = 40.0 nM 7.4 Inhibition of mTORC1 in human PC3 cells assessed as inhibition of S6 phosphoryla... 23414803
mTORC2 IC50 = 40.0 nM 7.4 Inhibition of mTORC2 (unknown origin) 35688004
PC-3 IC50 = 224.0 nM 6.65 Cytotoxicity against human PC3 cells assessed as growth inhibition after 3 days ... 23414803
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 1380.0 nM 5.86 Inhibition of PI3Kalpha (unknown origin) by mobility shift assay 23414803
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 1380.0 nM 5.86 Inhibition of PI3Kalpha (unknown origin) 35688004

Literature References

PubMed DOI Target Context # Activities
26083478 10.1021/acs.jmedchem.5b00626 Rattus norvegicus 5
23414803 10.1016/j.bmcl.2013.01.110 Tyrosine-protein kinase ABL1 5
23414803 10.1016/j.bmcl.2013.01.110 Epidermal growth factor receptor 5
23414803 10.1016/j.bmcl.2013.01.110 Unchecked 4
23414803 10.1016/j.bmcl.2013.01.110 Platelet-derived growth factor receptor alpha 4
23414803 10.1016/j.bmcl.2013.01.110 Proto-oncogene tyrosine-protein kinase receptor Ret 3
23414803 10.1016/j.bmcl.2013.01.110 Leucine-rich repeat serine/threonine-protein kinase 2 2
23414803 10.1016/j.bmcl.2013.01.110 Mast/stem cell growth factor receptor Kit 2
23414803 10.1016/j.bmcl.2013.01.110 Protein kinase C beta type 2
23414803 10.1016/j.bmcl.2013.01.110 Serine/threonine-protein kinase mTOR 2
23414803 10.1016/j.bmcl.2013.01.110 Fibroblast growth factor receptor 3 2
23414803 10.1016/j.bmcl.2013.01.110 Serine/threonine-protein kinase B-raf 2
23414803 10.1016/j.bmcl.2013.01.110 Tyrosine-protein kinase Lyn 2
23414803 10.1016/j.bmcl.2013.01.110 Tyrosine-protein kinase JAK2 2
23414803 10.1016/j.bmcl.2013.01.110 Receptor-type tyrosine-protein kinase FLT3 2
23414803 10.1016/j.bmcl.2013.01.110 Cyclin-dependent kinase 5/CDK5 activator 1 2
23414803 10.1016/j.bmcl.2013.01.110 Hepatocyte growth factor receptor 2
23414803 10.1016/j.bmcl.2013.01.110 Mitogen-activated protein kinase 12 1
23414803 10.1016/j.bmcl.2013.01.110 Ribosomal protein S6 kinase beta-1 1
35688004 10.1016/j.ejmech.2022.114498 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1

Data from ChEMBL 36 via Core Engine