Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2348862

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)(O)c1ccc(-c2cnc3c(n2)N(CC2CCOCC2)CC(=O)N3)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2348862
Phase Preclinical
Structure Type MOL
InChI Key UWUPKVZQISLSSA-UHFFFAOYSA-N
6
Targets
11
Activities
1
Assay Types
11
PK Parameters
20
Publications
0
Known Names

Molecular Properties

383.4
MW (Da)
1.95
ALogP
7
HBA
2
HBD
100.5
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25N5O3
MW 383.45
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.72

Activity Summary

IC50 11 meas. best 6.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 6.97 6.8133 106.0 3
mTORC1
CHEMBL4296661
 IC50 6.97 6.5967 106.0 3
Unchecked
CHEMBL612545
 IC50 6.5 6.5 315.0 2
mTORC2
CHEMBL4523999
 IC50 6.41 6.41 386.0 1
PC-3
CHEMBL390
 IC50 5.81 5.81 1550.0 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 5.57 5.57 2700.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 10736.6 ng.hr.mL-1 Rattus norvegicus
AUC 4141.26 ng.hr.mL-1 Rattus norvegicus
AUC 10736.6 ng.hr.mL-1 Rattus norvegicus
CL 8.1 mL.min-1.kg-1 Rattus norvegicus
CL 8.1 mL.min-1.kg-1 Rattus norvegicus
Cmax 3300.0 nM Rattus norvegicus
Cmax 3300.0 nM Rattus norvegicus
F 100.0 % Rattus norvegicus
F 100.0 % Rattus norvegicus
MRT 2.7 hr Rattus norvegicus
Tmax 1.2 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 = 106.0 nM 6.97 Inhibition of recombinant mTOR (unknown origin) using GST-p70S6 as substrate aft... 23414803
Serine/threonine-protein kinase mTOR IC50 = 106.0 nM 6.97 Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay 26083478
mTORC1 IC50 = 106.0 nM 6.97 Inhibition of mTORC1 (unknown origin) 35688004
Unchecked IC50 = 315.0 nM 6.5 Inhibition of mTORC2 in human PC3 cells assessed as inhibition of AKTS473 phosph... 23414803
Unchecked IC50 = 320.0 nM 6.5 Inhibition of mTORC2 in human PC3 cells assessed as inhibition of Akt phosphoryl... 26083478
Serine/threonine-protein kinase mTOR IC50 = 315.0 nM 6.5 Inhibition of mTOR (unknown origin) 35688004
mTORC1 IC50 = 386.0 nM 6.41 Inhibition of mTORC1 in human PC3 cells assessed as inhibition of S6 phosphoryla... 23414803
mTORC1 IC50 = 390.0 nM 6.41 Inhibition of mTORC1 in human PC3 cells assessed as inhibition of S6 phosphoryla... 26083478
mTORC2 IC50 = 386.0 nM 6.41 Inhibition of mTORC2 (unknown origin) 35688004
PC-3 IC50 = 1550.0 nM 5.81 Cytotoxicity against human PC3 cells assessed as growth inhibition after 3 days ... 23414803
Macrophage colony-stimulating factor 1 receptor IC50 = 2700.0 nM 5.57 Inhibition of FMS (unknown origin) 23414803

Literature References

PubMed DOI Target Context # Activities
26083478 10.1021/acs.jmedchem.5b00626 PC-3 11
23414803 10.1016/j.bmcl.2013.01.110 Epidermal growth factor receptor 10
23414803 10.1016/j.bmcl.2013.01.110 Tyrosine-protein kinase ABL1 10
23414803 10.1016/j.bmcl.2013.01.110 Plasma 9
23414803 10.1016/j.bmcl.2013.01.110 Nucleic Acid 8
23414803 10.1016/j.bmcl.2013.01.110 PC-3 8
23414803 10.1016/j.bmcl.2013.01.110 ADMET 8
23414803 10.1016/j.bmcl.2013.01.110 Platelet-derived growth factor receptor alpha 8
23414803 10.1016/j.bmcl.2013.01.110 Rattus norvegicus 8
23414803 10.1016/j.bmcl.2013.01.110 Unchecked 8
26083478 10.1021/acs.jmedchem.5b00626 Mus musculus 8
23414803 10.1016/j.bmcl.2013.01.110 Mus musculus 7
23414803 10.1016/j.bmcl.2013.01.110 Proto-oncogene tyrosine-protein kinase receptor Ret 6
23414803 10.1016/j.bmcl.2013.01.110 Mast/stem cell growth factor receptor Kit 4
23414803 10.1016/j.bmcl.2013.01.110 Cyclin-dependent kinase 5/CDK5 activator 1 4
23414803 10.1016/j.bmcl.2013.01.110 Serine/threonine-protein kinase B-raf 4
23414803 10.1016/j.bmcl.2013.01.110 Hepatocyte growth factor receptor 4
23414803 10.1016/j.bmcl.2013.01.110 Tyrosine-protein kinase JAK2 4
23414803 10.1016/j.bmcl.2013.01.110 Fibroblast growth factor receptor 3 4
23414803 10.1016/j.bmcl.2013.01.110 Receptor-type tyrosine-protein kinase FLT3 4

Data from ChEMBL 36 via Core Engine