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Compound Detail

CHEMBL5086369

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COC(=O)[C@@H]1CCCN1C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5086369
Phase Preclinical
Structure Type MOL
InChI Key XEJJHXZREQWBIF-VWLOTQADSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

616.7
MW (Da)
2.63
ALogP
11
HBA
2
HBD
151.3
PSA (Ų)
0.38
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H36N8O6
MW 616.68
Aromatic Rings 3
Heavy Atoms 45
NP-Likeness -1.28

Activity Summary

IC50 8 meas. best 8.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 8.38 8.38 4.2 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.72 7.72 19.0 1
HCT-116
CHEMBL394
 IC50 5.57 5.57 2700.0 1
CNE-2
CHEMBL4296409
 IC50 5.4 5.4 3990.0 1
MCF7
CHEMBL387
 IC50 5.04 5.04 9030.0 1
HeLa
CHEMBL399
 IC50 5.01 5.01 9710.0 1
HepG2
CHEMBL395
 IC50 4.98 4.98 10400.0 1
MDA-MB-231
CHEMBL400
 IC50 4.98 4.98 10440.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase mTOR IC50 = 4.2 nM 8.38 Inhibition of mTOR (unknown origin) using U-Light-4E-BP1 peptide as a substrate ... 34971874
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 19.0 nM 7.72 Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ... 34971874
HCT-116 IC50 = 2700.0 nM 5.57 Antiproliferative activity against human HCT-116 cells assessed as reduction in ... 34971874
CNE-2 IC50 = 3990.0 nM 5.4 Antiproliferative activity against human CNE-2 cells assessed as reduction in ce... 34971874
MCF7 IC50 = 9030.0 nM 5.04 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 34971874
HeLa IC50 = 9710.0 nM 5.01 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 34971874
MDA-MB-231 IC50 = 10440.0 nM 4.98 Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... 34971874
HepG2 IC50 = 10400.0 nM 4.98 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 34971874

Literature References

PubMed DOI Target Context # Activities
34971874 10.1016/j.ejmech.2021.114055 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
34971874 10.1016/j.ejmech.2021.114055 Serine/threonine-protein kinase mTOR 1
34971874 10.1016/j.ejmech.2021.114055 MDA-MB-231 1
34971874 10.1016/j.ejmech.2021.114055 HeLa 1
34971874 10.1016/j.ejmech.2021.114055 CNE-2 1
34971874 10.1016/j.ejmech.2021.114055 HCT-116 1
34971874 10.1016/j.ejmech.2021.114055 MCF7 1
34971874 10.1016/j.ejmech.2021.114055 HepG2 1

Data from ChEMBL 36 via Core Engine