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Compound Detail

CHEMBL5080996

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C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCC[C@H]4C(N)=O)cc3)cc2)nc(N2CCOCC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5080996
Phase Preclinical
Structure Type MOL
InChI Key IDSGZHKCQBRAEY-NLFFAJNJSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

615.7
MW (Da)
2.33
ALogP
10
HBA
3
HBD
168.1
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 C31H37N9O5
MW 615.70
Aromatic Rings 3
Heavy Atoms 45
NP-Likeness -1.36

Activity Summary

IC50 8 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 9.0 9.0 1.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 8.74 8.74 1.8 1
CNE-2
CHEMBL4296409
 IC50 6.46 6.46 350.0 1
HeLa
CHEMBL399
 IC50 6.34 6.34 460.0 1
HepG2
CHEMBL395
 IC50 5.99 5.99 1030.0 1
MDA-MB-231
CHEMBL400
 IC50 5.89 5.89 1300.0 1
HCT-116
CHEMBL394
 IC50 5.66 5.66 2190.0 1
MCF7
CHEMBL387
 IC50 5.46 5.46 3500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase mTOR IC50 = 1.0 nM 9.0 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 = 1.8 nM 8.74 Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ... 34971874
CNE-2 IC50 = 350.0 nM 6.46 Antiproliferative activity against human CNE-2 cells assessed as reduction in ce... 34971874
HeLa IC50 = 460.0 nM 6.34 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 34971874
HepG2 IC50 = 1030.0 nM 5.99 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 34971874
MDA-MB-231 IC50 = 1300.0 nM 5.89 Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... 34971874
HCT-116 IC50 = 2190.0 nM 5.66 Antiproliferative activity against human HCT-116 cells assessed as reduction in ... 34971874
MCF7 IC50 = 3500.0 nM 5.46 Antiproliferative activity against human MCF7 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