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Compound Detail

CHEMBL5086413

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NC(=O)C1CCCCN1C(=O)c1ccc(NC(=O)Nc2ccc(-c3cc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5086413
Phase Preclinical
Structure Type MOL
InChI Key CKNHLWQMXOOWNO-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

614.7
MW (Da)
2.94
ALogP
9
HBA
3
HBD
155.2
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H38N8O5
MW 614.71
Aromatic Rings 3
Heavy Atoms 45
NP-Likeness -1.52

Activity Summary

IC50 8 meas. best 8.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 8.12 8.12 7.6 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.78 7.78 16.5 1
HeLa
CHEMBL399
 IC50 5.82 5.82 1510.0 1
CNE-2
CHEMBL4296409
 IC50 5.7 5.7 2000.0 1
HCT-116
CHEMBL394
 IC50 5.59 5.59 2570.0 1
MCF7
CHEMBL387
 IC50 5.5 5.5 3160.0 1
MDA-MB-231
CHEMBL400
 IC50 5.28 5.28 5210.0 1
HepG2
CHEMBL395
 IC50 4.75 4.75 17660.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase mTOR IC50 = 7.6 nM 8.12 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 = 16.5 nM 7.78 Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ... 34971874
HeLa IC50 = 1510.0 nM 5.82 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 34971874
CNE-2 IC50 = 2000.0 nM 5.7 Antiproliferative activity against human CNE-2 cells assessed as reduction in ce... 34971874
HCT-116 IC50 = 2570.0 nM 5.59 Antiproliferative activity against human HCT-116 cells assessed as reduction in ... 34971874
MCF7 IC50 = 3160.0 nM 5.5 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 34971874
MDA-MB-231 IC50 = 5210.0 nM 5.28 Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... 34971874
HepG2 IC50 = 17660.0 nM 4.75 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