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Compound Detail

CHEMBL3109141

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O=C(Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1)Nc1cccc(CO)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3109141
Phase Preclinical
Structure Type MOL
InChI Key IWGYKKQUKQZOMH-UHFFFAOYSA-N
11
Targets
12
Activities
1
Assay Types
1
PK Parameters
16
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 -1.49

Activity Summary

IC50 12 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 2
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 7.4 7.4 40.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.4 7.4 40.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.21 7.21 62.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.98 6.98 104.0 1
MCF7
CHEMBL387
 IC50 6.6 6.6 250.0 1
MDA-MB-231
CHEMBL400
 IC50 6.3 6.3 500.0 1
Huh-7
CHEMBL614039
 IC50 6.3 6.3 500.0 1
MDA-MB-468
CHEMBL614335
 IC50 6.1 6.1 800.0 1
Caco-2
CHEMBL614058
 IC50 6.0 6.0 1000.0 1
HaCaT
CHEMBL614392
 IC50 6.0 6.0 1000.0 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 = 1.0 nM 9.0 Inhibition of mTOR (unknown origin) after 2 hrs by TR-FRET assay 24345273
Serine/threonine-protein kinase mTOR IC50 = 1.0 nM 9.0 Competitive inhibition of human mTOR using 4EBP1 as substrate in presence of [33... 28571824
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 40.0 nM 7.4 Inhibition of PI3Kalpha (unknown origin) after 1 hr by TR-FRET assay 24345273
PI3-kinase p110-alpha/p85-alpha IC50 = 40.0 nM 7.4 Competitive inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate ... 28571824
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 62.0 nM 7.21 Inhibition of PI3Kgamma (unknown origin) after 1 hr by TR-FRET assay 24345273
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 104.0 nM 6.98 Inhibition of PI3Kdelta (unknown origin) after 1 hr by TR-FRET assay 24345273
MCF7 IC50 = 250.0 nM 6.6 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 24345273
MDA-MB-231 IC50 = 500.0 nM 6.3 Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as... 24345273
Huh-7 IC50 = 500.0 nM 6.3 Cytotoxicity against human HuH7 cells assessed as cell survival after 48 hrs by ... 24345273
MDA-MB-468 IC50 = 800.0 nM 6.1 Antiproliferative activity against human MDA-MB-468 cells after 72 hrs by MTT as... 24345273
HaCaT IC50 = 1000.0 nM 6.0 Cytotoxicity against human HaCaT cells assessed as cell survival after 48 hrs by... 24345273
Caco-2 IC50 = 1000.0 nM 6.0 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-231 5
24345273 10.1021/jm401138v MDA-MB-468 5
24345273 10.1021/jm401138v MCF7 5
24345273 10.1021/jm401138v Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 2
24345273 10.1021/jm401138v mTORC1 2
24345273 10.1021/jm401138v Unchecked 1
24345273 10.1021/jm401138v HaCaT 1
24345273 10.1021/jm401138v Caco-2 1
24345273 10.1021/jm401138v Huh-7 1
24345273 10.1021/jm401138v Serine/threonine-protein kinase mTOR 1
24345273 10.1021/jm401138v Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
24345273 10.1021/jm401138v Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
28571824 10.1016/j.bmcl.2017.05.044 PI3-kinase p110-alpha/p85-alpha 1
28571824 10.1016/j.bmcl.2017.05.044 Serine/threonine-protein kinase mTOR 1
28571824 10.1016/j.bmcl.2017.05.044 No relevant target 1
28571824 10.1016/j.bmcl.2017.05.044 Liver 1

Data from ChEMBL 36 via Core Engine