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Compound Detail

CHEMBL2178735

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Nc1ccc(C(=O)Nc2cccc(-c3nc(N4CCOCC4)c4oc5ncccc5c4n3)c2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2178735
Phase Preclinical
Structure Type MOL
InChI Key YBPIBGNBHHGLEB-UHFFFAOYSA-N
6
Targets
16
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

467.5
MW (Da)
3.50
ALogP
9
HBA
2
HBD
132.3
PSA (Ų)
0.41
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H21N7O3
MW 467.49
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -1.48

Activity Summary

IC50 15 meas. best 9.09
EC50 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
1-phosphatidylinositol 3-phosphate 5-kinase
CHEMBL1938222
 IC50 9.09 7.5811 0.8 9
Unchecked
CHEMBL612545
 IC50 7.48 7.48 33.0 1
Murine hepatitis virus
CHEMBL613733
 IC50 6.6 6.6 250.0 2
NIH3T3
CHEMBL614822
 EC50 6.4 6.4 400.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.48 5.48 3300.0 1
SARS-CoV-2
CHEMBL4303835
 IC50 5.33 5.33 4730.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
1-phosphatidylinositol 3-phosphate 5-kinase IC50 = 0.82 nM 9.09 Inhibition of human GST tagged PIKFYVE (1493 to end residues) expressed in bacul... 36111834
1-phosphatidylinositol 3-phosphate 5-kinase IC50 = 33.0 nM 7.48 Inhibition of PIKFYVE (unknown origin) 36111834
1-phosphatidylinositol 3-phosphate 5-kinase IC50 = 33.0 nM 7.48 Inhibition of PIKFYVE (unknown origin) 33970631
1-phosphatidylinositol 3-phosphate 5-kinase IC50 = 33.0 nM 7.48 Affinity Biochemical interaction (Radiometric assay (50 µM ATP)) EUB0000014b PIK... -
1-phosphatidylinositol 3-phosphate 5-kinase IC50 = 33.0 nM 7.48 Inhibition of PIKfyve (unknown origin) 37605297
1-phosphatidylinositol 3-phosphate 5-kinase IC50 = 33.0 nM 7.48 Inhibition of N-terminal His-tagged human PIKfyve expressed in Sf9 insect cells ... 37981443
1-phosphatidylinositol 3-phosphate 5-kinase IC50 = 33.0 nM 7.48 Inhibition of PIKfyve (unknown origin) in presence of ATP 38117948
Unchecked IC50 = 33.0 nM 7.48 Inhibition of Saccharomyces cerevisiae GST-tagged PIKfyve 18188180
1-phosphatidylinositol 3-phosphate 5-kinase IC50 = 73.5 nM 7.13 Inhibition of PIKFYVE in HEK293 cells by NanoBRET assay 36111834
1-phosphatidylinositol 3-phosphate 5-kinase IC50 = 74.13 nM 7.13 Inhibition of PIKFYVE in HEK293 cells by NanoBRET assay 36111834
Murine hepatitis virus IC50 = 250.0 nM 6.6 Antiviral activity against MHV-nLuc infected in DBT cells assessed as effect on ... 36111834
Murine hepatitis virus IC50 = 251.19 nM 6.6 Antiviral activity against MHV-nLuc infected in DBT cells assessed as effect on ... 36111834
NIH3T3 EC50 = 400.0 nM 6.4 Induction of swollen vesicle phenotype in mouse NIH3T3 cells incubated for 120 m... 18188180
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 3300.0 nM 5.48 Inhibition of GST-tagged Ptdlns3p P110alpha (unknown origin) expressed in baculo... 18188180
SARS-CoV-2 IC50 = 4730.0 nM 5.33 Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... -
SARS-CoV-2 IC50 = 4730.0 nM 5.33 Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4689842 HEK-293T 345
- 10.6019/CHEMBL4689842 U2OS 344
- 10.6019/CHEMBL4689842 Fibroblast 344
18188180 10.1038/sj.embor.7401155 Unchecked 15
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
18188180 10.1038/sj.embor.7401155 NIH3T3 7
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
36111834 10.1021/acs.jmedchem.2c00697 1-phosphatidylinositol 3-phosphate 5-kinase 5
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
36111834 10.1021/acs.jmedchem.2c00697 Murine hepatitis virus 2
- 10.6019/CHEMBL4495565 ADMET 2
- 10.6019/CHEMBL4495565 Vero C1008 2
- 10.6019/CHEMBL3301361 No relevant target 2
- 10.6019/CHEMBL5060014 Aurora kinase A 1
- 10.6019/CHEMBL5060014 Bromodomain-containing protein 4 1
- 10.6019/CHEMBL5060014 Tyrosine-protein kinase ABL1 1
22998443 10.1021/jm301034u HT-22 1
- 10.6019/CHEMBL5060014 Fibroblast growth factor receptor 3 1

Data from ChEMBL 36 via Core Engine