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Compound Detail

CHEMBL5568982

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O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1ccc2c(c1)COC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5568982
Phase Preclinical
Structure Type MOL
InChI Key WPFCVJDCVIKHGS-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

517.5
MW (Da)
2.53
ALogP
10
HBA
2
HBD
131.0
PSA (Ų)
0.49
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27N7O5
MW 517.55
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.10

Activity Summary

IC50 7 meas. best 8.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 8.48 8.48 3.3 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.34 7.34 45.4 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.89 6.89 128.7 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.79 6.79 162.3 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.61 6.61 248.1 1
HCT-116
CHEMBL394
 IC50 5.68 5.68 2070.0 1
CNE-2
CHEMBL4296409
 IC50 4.31 4.31 48780.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase mTOR IC50 = 3.3 nM 8.48 Inhibition of mTOR (unknown origin) by Lance ultra assay 38661655
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 45.4 nM 7.34 Inhibition of PI3Kalpha (unknown origin) by ADP-glo plus luminescence assay 38661655
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 128.7 nM 6.89 Inhibition of PI3Kbeta (unknown origin) by ADP-glo plus luminescence assay 38661655
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 162.3 nM 6.79 Inhibition of PI3Kgamma (unknown origin) by ADP-glo plus luminescence assay 38661655
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 248.1 nM 6.61 Inhibition of PI3Kdelta (unknown origin) by ADP-glo plus luminescence assay 38661655
HCT-116 IC50 = 2070.0 nM 5.68 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 38661655
CNE-2 IC50 = 48780.0 nM 4.31 Antiproliferative activity against human CNE-2 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 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
38661655 10.1021/acs.jmedchem.4c00173 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
38661655 10.1021/acs.jmedchem.4c00173 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 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