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Compound Detail

CHEMBL5566586

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O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1ccc2c(c1)CNC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5566586
Phase Preclinical
Structure Type MOL
InChI Key BBAADHSKLBRJIT-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

502.6
MW (Da)
2.46
ALogP
9
HBA
3
HBD
116.8
PSA (Ų)
0.48
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30N8O3
MW 502.58
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.26

Activity Summary

IC50 8 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 8.6 8.6 2.5 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.99 7.99 10.3 1
MDA-MB-231
CHEMBL400
 IC50 6.21 6.21 620.0 1
CNE-2
CHEMBL4296409
 IC50 5.87 5.87 1340.0 1
HeLa
CHEMBL399
 IC50 5.59 5.59 2550.0 1
HCT-116
CHEMBL394
 IC50 5.53 5.53 2940.0 1
MCF7
CHEMBL387
 IC50 5.44 5.44 3630.0 1
HepG2
CHEMBL395
 IC50 5.17 5.17 6750.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase mTOR IC50 = 2.5 nM 8.6 Inhibition of mTOR (unknown origin) by Lance ultra assay 38661655
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 10.3 nM 7.99 Inhibition of PI3Kalpha (unknown origin) by ADP-glo plus luminescence assay 38661655
MDA-MB-231 IC50 = 620.0 nM 6.21 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 38661655
CNE-2 IC50 = 1340.0 nM 5.87 Antiproliferative activity against human CNE-2 cells assessed as inhibition of c... 38661655
HeLa IC50 = 2550.0 nM 5.59 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 38661655
HCT-116 IC50 = 2940.0 nM 5.53 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 38661655
MCF7 IC50 = 3630.0 nM 5.44 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 38661655
HepG2 IC50 = 6750.0 nM 5.17 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 38661655

Literature References

PubMed DOI Target Context # Activities
38661655 10.1021/acs.jmedchem.4c00173 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
38661655 10.1021/acs.jmedchem.4c00173 Serine/threonine-protein kinase mTOR 1
38661655 10.1021/acs.jmedchem.4c00173 Unchecked 1
38661655 10.1021/acs.jmedchem.4c00173 MCF7 1
38661655 10.1021/acs.jmedchem.4c00173 MDA-MB-231 1
38661655 10.1021/acs.jmedchem.4c00173 HepG2 1
38661655 10.1021/acs.jmedchem.4c00173 HeLa 1
38661655 10.1021/acs.jmedchem.4c00173 HCT-116 1
38661655 10.1021/acs.jmedchem.4c00173 CNE-2 1
38661655 10.1021/acs.jmedchem.4c00173 L02 1

Data from ChEMBL 36 via Core Engine