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Compound Detail

CHEMBL3109142

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O=C(Nc1ccc(CO)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3109142
Phase Preclinical
Structure Type MOL
InChI Key NUVCPSZAUMDZDL-UHFFFAOYSA-N
11
Targets
12
Activities
1
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

456.5
MW (Da)
3.66
ALogP
7
HBA
3
HBD
112.5
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24N6O3
MW 456.51
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.34

Activity Summary

IC50 12 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 8.3 8.3 5.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.85 7.85 14.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.58 7.58 26.0 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 7.24 7.24 58.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.24 7.24 58.0 1
MDA-MB-468
CHEMBL614335
 IC50 7.0 7.0 100.0 1
MCF7
CHEMBL387
 IC50 6.7 6.7 200.0 1
MDA-MB-231
CHEMBL400
 IC50 6.6 6.6 250.0 1
Huh-7
CHEMBL614039
 IC50 6.3 6.3 500.0 1
HaCaT
CHEMBL614392
 IC50 6.3 6.3 500.0 1
Caco-2
CHEMBL614058
 IC50 6.22 6.22 600.0 1

Pharmacokinetic Data

Parameter Value Units Species
t1/2 - - Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase mTOR IC50 = 5.0 nM 8.3 Inhibition of mTOR (unknown origin) after 2 hrs by TR-FRET assay 24345273
Serine/threonine-protein kinase mTOR IC50 = 5.0 nM 8.3 Competitive inhibition of human mTOR using 4EBP1 as substrate in presence of [33... 28571824
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 14.0 nM 7.85 Inhibition of PI3Kdelta (unknown origin) after 1 hr by TR-FRET assay 24345273
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 26.0 nM 7.58 Inhibition of PI3Kgamma (unknown origin) after 1 hr by TR-FRET assay 24345273
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 58.0 nM 7.24 Inhibition of PI3Kalpha (unknown origin) after 1 hr by TR-FRET assay 24345273
PI3-kinase p110-alpha/p85-alpha IC50 = 58.0 nM 7.24 Competitive inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate ... 28571824
MDA-MB-468 IC50 = 100.0 nM 7.0 Antiproliferative activity against human MDA-MB-468 cells after 72 hrs by MTT as... 24345273
MCF7 IC50 = 200.0 nM 6.7 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 24345273
MDA-MB-231 IC50 = 250.0 nM 6.6 Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as... 24345273
HaCaT IC50 = 500.0 nM 6.3 Cytotoxicity against human HaCaT cells assessed as cell survival after 48 hrs by... 24345273
Huh-7 IC50 = 500.0 nM 6.3 Cytotoxicity against human HuH7 cells assessed as cell survival after 48 hrs by ... 24345273
Caco-2 IC50 = 600.0 nM 6.22 Cytotoxicity against human Caco2 cells assessed as cell survival after 48 hrs by... 24345273

Literature References

PubMed DOI Target Context # Activities
24345273 10.1021/jm401138v MDA-MB-468 5
24345273 10.1021/jm401138v MCF7 5
24345273 10.1021/jm401138v MDA-MB-231 5
24345273 10.1021/jm401138v Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 2
24345273 10.1021/jm401138v Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2
24345273 10.1021/jm401138v Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 2
24345273 10.1021/jm401138v Serine/threonine-protein kinase mTOR 2
24345273 10.1021/jm401138v mTORC1 2
24345273 10.1021/jm401138v Huh-7 1
24345273 10.1021/jm401138v Serine/threonine-protein kinase 32A 1
28571824 10.1016/j.bmcl.2017.05.044 Liver 1
24345273 10.1021/jm401138v Tyrosine-protein kinase receptor Tie-1 1
24345273 10.1021/jm401138v Receptor-interacting serine/threonine-protein kinase 4 1
24345273 10.1021/jm401138v Receptor-interacting serine/threonine-protein kinase 1 1
24345273 10.1021/jm401138v Serine/threonine-protein kinase PRP4 homolog 1
24345273 10.1021/jm401138v Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase 1
24345273 10.1021/jm401138v Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma 1
24345273 10.1021/jm401138v Caco-2 1
24345273 10.1021/jm401138v Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma 1
24345273 10.1021/jm401138v HaCaT 1

Data from ChEMBL 36 via Core Engine