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Compound Detail

CHEMBL5568986

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O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3C4CCC3COC4)n2)cc1)Nc1ccc2c(c1)COC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5568986
Phase Preclinical
Structure Type MOL
InChI Key KFWWZVVPUJJYJC-UHFFFAOYSA-N
12
Targets
12
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

543.6
MW (Da)
3.06
ALogP
10
HBA
2
HBD
131.0
PSA (Ų)
0.46
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H29N7O5
MW 543.58
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness -0.99

Activity Summary

IC50 12 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 8.77 8.77 1.7 1
HepG2
CHEMBL395
 IC50 6.89 6.89 130.0 1
CNE-2
CHEMBL4296409
 IC50 6.64 6.64 230.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.45 6.45 354.0 1
HCT-116
CHEMBL394
 IC50 6.13 6.13 732.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.11 6.11 782.0 1
MCF7
CHEMBL387
 IC50 6.05 6.05 890.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 5.74 5.74 1829.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.71 5.71 1943.0 1
HeLa
CHEMBL399
 IC50 5.67 5.67 2150.0 1
MDA-MB-231
CHEMBL400
 IC50 5.35 5.35 4430.0 1
L02
CHEMBL4296457
 IC50 5.34 5.34 4590.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase mTOR IC50 = 1.7 nM 8.77 Inhibition of mTOR (unknown origin) by Lance ultra assay 38661655
HepG2 IC50 = 130.0 nM 6.89 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 38661655
CNE-2 IC50 = 230.0 nM 6.64 Antiproliferative activity against human CNE-2 cells assessed as inhibition of c... 38661655
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 354.0 nM 6.45 Inhibition of PI3Kalpha (unknown origin) by ADP-glo plus luminescence assay 38661655
HCT-116 IC50 = 732.0 nM 6.13 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 38661655
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 782.0 nM 6.11 Inhibition of PI3Kbeta (unknown origin) by ADP-glo plus luminescence assay 38661655
MCF7 IC50 = 890.0 nM 6.05 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 38661655
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 1829.0 nM 5.74 Inhibition of PI3Kdelta (unknown origin) by ADP-glo plus luminescence assay 38661655
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1943.0 nM 5.71 Inhibition of PI3Kgamma (unknown origin) by ADP-glo plus luminescence assay 38661655
HeLa IC50 = 2150.0 nM 5.67 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 38661655
MDA-MB-231 IC50 = 4430.0 nM 5.35 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 38661655
L02 IC50 = 4590.0 nM 5.34 Antiproliferative activity against human L02 cells assessed as inhibition of cel... 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 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
38661655 10.1021/acs.jmedchem.4c00173 ADMET 1

Data from ChEMBL 36 via Core Engine