TDR Targets

Basic information

Technical information

TDR Targets ID: 1297978
Name: NCGC00165054-01
MW: 351.762 | Formula: C19H11ClFN3O
H donors: 0 H acceptors: 2 LogP: 3.92 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cc1)c1nn2c(c1)ncc1c2c2cc(F)ccc2OC1
InChi: 1S/C19H11ClFN3O/c20-13-3-1-11(2-4-13)16-8-18-22-9-12-10-25-17-6-5-14(21)7-15(17)19(12)24(18)23-16/h1-9H,10H2
InChiKey: YPPAWGBMSDTAJK-UHFFFAOYSA-N

Network

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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

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Clustering layers

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	microtubule-associated protein tau	Starlite/ChEMBL	No references
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K04380 microtubule-associated protein tau, putative	Get druggable targets OG5_133504	All targets in OG5_133504
Echinococcus granulosus	microtubule associated protein 2	Get druggable targets OG5_133504	All targets in OG5_133504
Echinococcus multilocularis	microtubule associated protein 2	Get druggable targets OG5_133504	All targets in OG5_133504
Schistosoma mansoni	microtubule-associated protein tau	Get druggable targets OG5_133504	All targets in OG5_133504

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	MH2 domain containing protein	0.071	0.8308	1
Giardia lamblia	DNA repair protein RAD52	0.0359	0.3508	0.5
Brugia malayi	RNA binding protein	0.0321	0.299	0.3483
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0369	0.3654	0.3558
Schistosoma mansoni	tar DNA-binding protein	0.0321	0.299	0.2885
Echinococcus multilocularis	tar DNA binding protein	0.0321	0.299	0.2885
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0357	0.3483	0.4087
Loa Loa (eye worm)	TAR-binding protein	0.0321	0.299	0.3483
Loa Loa (eye worm)	hypothetical protein	0.0357	0.3483	0.4087
Schistosoma mansoni	hypothetical protein	0.0244	0.194	0.1818
Entamoeba histolytica	hypothetical protein	0.0369	0.3654	1
Entamoeba histolytica	DNA repair and recombination protein RAD52, putative	0.0359	0.3508	0.9601
Schistosoma mansoni	tar DNA-binding protein	0.0321	0.299	0.2885
Loa Loa (eye worm)	transcription factor SMAD2	0.071	0.8308	1
Schistosoma mansoni	microtubule-associated protein tau	0.0833	1	1
Schistosoma mansoni	transcription factor LCR-F1	0.0369	0.3654	0.3558
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0357	0.3483	0.4087
Entamoeba histolytica	hypothetical protein	0.0369	0.3654	1
Brugia malayi	TAR-binding protein	0.0321	0.299	0.3483
Echinococcus granulosus	tar DNA binding protein	0.0321	0.299	0.2885
Loa Loa (eye worm)	RNA binding protein	0.0321	0.299	0.3483
Loa Loa (eye worm)	MH2 domain-containing protein	0.071	0.8308	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0244	0.194	0.2195
Loa Loa (eye worm)	hypothetical protein	0.0244	0.194	0.2195
Brugia malayi	RNA recognition motif domain containing protein	0.0321	0.299	0.3483
Schistosoma mansoni	hypothetical protein	0.0369	0.3654	0.3558
Entamoeba histolytica	hypothetical protein	0.0369	0.3654	1
Schistosoma mansoni	tar DNA-binding protein	0.0321	0.299	0.2885
Entamoeba histolytica	hypothetical protein	0.0369	0.3654	1
Schistosoma mansoni	tar DNA-binding protein	0.0321	0.299	0.2885
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0357	0.3483	0.4087
Brugia malayi	hypothetical protein	0.0369	0.3654	0.4296
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0321	0.299	0.3483
Schistosoma mansoni	tar DNA-binding protein	0.0321	0.299	0.2885
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0369	0.3654	0.3558
Echinococcus multilocularis	microtubule associated protein 2	0.0833	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	8.1995 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	= 14.1254 um	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	ChEMBL.	No reference
Potency (functional)	79.4328 uM	PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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: CHEMBL1408903

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 1297978