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Compound Detail

CHEMBL5079397

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CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5C[C@@H]6OCCO[C@H]6C5)n4)cc3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5079397
Phase Preclinical
Structure Type MOL
InChI Key DCEYPHCMQLDVQF-VMPREFPWSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

657.8
MW (Da)
2.79
ALogP
11
HBA
2
HBD
137.5
PSA (Ų)
0.39
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 C34H43N9O5
MW 657.78
Aromatic Rings 3
Heavy Atoms 48
NP-Likeness -1.37

Activity Summary

IC50 8 meas. best 8.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 8.32 8.32 4.8 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.99 7.99 10.2 1
HepG2
CHEMBL395
 IC50 6.7 6.7 200.0 1
CNE-2
CHEMBL4296409
 IC50 6.54 6.54 290.0 1
HCT-116
CHEMBL394
 IC50 5.89 5.89 1300.0 1
MDA-MB-231
CHEMBL400
 IC50 5.72 5.72 1920.0 1
MCF7
CHEMBL387
 IC50 5.65 5.65 2260.0 1
HeLa
CHEMBL399
 IC50 5.1 5.1 7940.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase mTOR IC50 = 4.8 nM 8.32 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 = 10.2 nM 7.99 Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ... 34971874
HepG2 IC50 = 200.0 nM 6.7 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 34971874
CNE-2 IC50 = 290.0 nM 6.54 Antiproliferative activity against human CNE-2 cells assessed as reduction in ce... 34971874
HCT-116 IC50 = 1300.0 nM 5.89 Antiproliferative activity against human HCT-116 cells assessed as reduction in ... 34971874
MDA-MB-231 IC50 = 1920.0 nM 5.72 Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... 34971874
MCF7 IC50 = 2260.0 nM 5.65 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 34971874
HeLa IC50 = 7940.0 nM 5.1 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 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