TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 452.428 | Formula: C24H19F3N4O2
H donors: 2 H acceptors: 3 LogP: 4.29 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CC(=O)Nc1cc(cn2c1ncc2c1cccc(c1)C(F)(F)F)c1cccc(c1)NC(=O)C
InChi: 1S/C24H19F3N4O2/c1-14(32)29-20-8-4-5-16(10-20)18-11-21(30-15(2)33)23-28-12-22(31(23)13-18)17-6-3-7-19(9-17)24(25,26)27/h3-13H,1-2H3,(H,29,32)(H,30,33)
InChiKey: ZGYBHPYDWWPNBW-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Human immunodeficiency virus 1	Aberrant vpr protein	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3G	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Cadherin domain containing protein	0.0081	0.0364	0.0364
Brugia malayi	Calcium binding EGF domain containing protein	0.0081	0.0364	0.0364
Brugia malayi	Animal haem peroxidase family protein	0.0625	1	1
Echinococcus granulosus	peroxidasin	0.0625	1	1
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0364	0.0364
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.1486	0.1486
Brugia malayi	EGF-like domain containing protein	0.0081	0.0364	0.0364
Giardia lamblia	High cysteine protein	0.0081	0.0364	0.5
Brugia malayi	Blistered cuticle protein 3	0.0625	1	1
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0364	0.0364
Loa Loa (eye worm)	hypothetical protein	0.0625	1	1
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0364	0.0364
Loa Loa (eye worm)	blistered cuticle protein 3	0.0625	1	1
Brugia malayi	Animal haem peroxidase family protein	0.0625	1	1
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0364	0.0364
Loa Loa (eye worm)	hypothetical protein	0.0625	1	1
Onchocerca volvulus	Dual oxidase homolog	0.0625	1	1
Brugia malayi	EGF-like domain containing protein	0.0081	0.0364	0.0364
Brugia malayi	Animal haem peroxidase family protein	0.0625	1	1
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0364	0.0364
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0364	0.0364
Onchocerca volvulus	Peroxidasin homolog	0.0625	1	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.1486	0.1486
Brugia malayi	EGF-like domain containing protein	0.0081	0.0364	0.0364
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0364	0.0364
Onchocerca volvulus	Peroxidase homolog	0.0625	1	1
Toxoplasma gondii	EGF family domain-containing protein	0.0081	0.0364	0.5
Loa Loa (eye worm)	hypothetical protein	0.0625	1	1
Onchocerca volvulus	Chorion peroxidase homolog	0.0625	1	1
Brugia malayi	EGF-like domain containing protein	0.0081	0.0364	0.0364
Brugia malayi	Animal haem peroxidase family protein	0.0625	1	1
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0364	0.0364
Onchocerca volvulus		0.0625	1	1
Loa Loa (eye worm)	animal heme peroxidase	0.0625	1	1
Loa Loa (eye worm)	hypothetical protein	0.0625	1	1
Onchocerca volvulus	Peroxidasin homolog	0.0625	1	1
Echinococcus multilocularis	peroxidasin	0.0625	1	1
Brugia malayi	EGF-like domain containing protein	0.0081	0.0364	0.0364
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0364	0.0364
Brugia malayi	Calcium binding EGF domain containing protein	0.0081	0.0364	0.0364
Brugia malayi	hypothetical protein	0.0182	0.2165	0.2165
Onchocerca volvulus	Peroxidase homolog	0.0625	1	1
Loa Loa (eye worm)	hypothetical protein	0.0625	1	1
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0364	0.0364
Brugia malayi	EGF-like domain containing protein	0.0081	0.0364	0.0364
Brugia malayi	Muscle positioning protein 4	0.0081	0.0364	0.0364
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0364	0.0364
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0364	0.0364
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0364	0.0364
Brugia malayi	Delta serrate ligand family protein	0.0081	0.0364	0.0364
Loa Loa (eye worm)	animal heme peroxidase	0.0625	1	1
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0364	0.0364
Onchocerca volvulus		0.0625	1	1
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0364	0.0364
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0364	0.0364
Loa Loa (eye worm)	hypothetical protein	0.0625	1	1
Loa Loa (eye worm)	hypothetical protein	0.0625	1	1
Brugia malayi	Cadherin domain containing protein	0.0081	0.0364	0.0364
Loa Loa (eye worm)	hypothetical protein	0.0625	1	1
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0364	0.0364
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0364	0.0364
Loa Loa (eye worm)	animal heme peroxidase	0.0625	1	1
Schistosoma mansoni	peroxidasin	0.0625	1	1
Brugia malayi	GCC2 and GCC3 family protein	0.0081	0.0364	0.0364
Loa Loa (eye worm)	hypothetical protein	0.0182	0.2165	0.2165
Brugia malayi	notch-like transmembrane receptor	0.0081	0.0364	0.0364
Loa Loa (eye worm)	hypothetical protein	0.0625	1	1
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.0081	0.0364	0.0364
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0364	0.0364
Onchocerca volvulus		0.0625	1	1
Loa Loa (eye worm)	hypothetical protein	0.0625	1	1
Loa Loa (eye worm)	Notch2	0.0081	0.0364	0.0364
Loa Loa (eye worm)	hypothetical protein	0.0625	1	1
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0364	0.0364
Brugia malayi	Calcium binding EGF domain containing protein	0.0081	0.0364	0.0364
Brugia malayi	MH2 domain containing protein	0.0144	0.1486	0.1486
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0364	0.0364
Loa Loa (eye worm)	hypothetical protein	0.0625	1	1
Loa Loa (eye worm)	notch protein	0.0081	0.0364	0.0364
Schistosoma mansoni	peroxidasin	0.0625	1	1
Onchocerca volvulus		0.0182	0.2165	0.1868
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0364	0.0364
Brugia malayi	EGF-like domain containing protein	0.0081	0.0364	0.0364
Brugia malayi	Peroxidasin	0.0625	1	1
Loa Loa (eye worm)	animal heme peroxidase	0.0625	1	1
Brugia malayi	Animal haem peroxidase family protein	0.0625	1	1
Loa Loa (eye worm)	hypothetical protein	0.0625	1	1
Loa Loa (eye worm)	hypothetical protein	0.0625	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	2.2387 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	3.1623 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	3.5481 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	5.6234 uM	PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	19.9526 uM	PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: CHEMBL1884215

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1552641