TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 429.822 | Formula: C22H15ClF3N3O
H donors: 2 H acceptors: 2 LogP: 5.42 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1ccc(nc1C)C(F)(F)F)Nc1ccc(c(c1)c1cc2c([nH]1)cccc2)Cl
InChi: 1S/C22H15ClF3N3O/c1-12-15(7-9-20(27-12)22(24,25)26)21(30)28-14-6-8-17(23)16(11-14)19-10-13-4-2-3-5-18(13)29-19/h2-11,29H,1H3,(H,28,30)
InChiKey: IGXQTOXJKIJNKG-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
Mus musculus	sonic hedgehog	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K06224 hedgehog, putative	Get druggable targets OG5_131225	All targets in OG5_131225

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
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.004	0.0429	0.0429
Echinococcus multilocularis	hedgehog	0.0226	1	1
Leishmania major	hypothetical protein, conserved	0.005	0.0976	1
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.004	0.0429	0.0429
Brugia malayi	Hint module family protein	0.0061	0.154	0.2158
Trichomonas vaginalis	ap endonuclease, putative	0.004	0.0429	0.5
Toxoplasma gondii	LsmAD domain-containing protein	0.005	0.0976	1
Brugia malayi	Hint module family protein	0.0061	0.154	0.2158
Plasmodium falciparum	ataxin-2 like protein, putative	0.005	0.0976	1
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.004	0.0429	0.5
Loa Loa (eye worm)	hypothetical protein	0.017	0.7134	1
Treponema pallidum	exodeoxyribonuclease (exoA)	0.004	0.0429	0.5
Schistosoma mansoni	ap endonuclease	0.004	0.0429	0.0626
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.004	0.0429	0.5
Loa Loa (eye worm)	hypothetical protein	0.017	0.7134	1
Schistosoma mansoni	ap endonuclease	0.004	0.0429	0.0626
Loa Loa (eye worm)	hypothetical protein	0.0061	0.154	0.2158
Brugia malayi	exodeoxyribonuclease III family protein	0.004	0.0429	0.0601
Loa Loa (eye worm)	hypothetical protein	0.005	0.0976	0.1368
Brugia malayi	MH2 domain containing protein	0.0122	0.4675	0.6553
Brugia malayi	hypothetical protein	0.0033	0.0058	0.0081
Loa Loa (eye worm)	hypothetical protein	0.0099	0.349	0.4892
Loa Loa (eye worm)	MH2 domain-containing protein	0.0122	0.4675	0.6553
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0099	0.349	0.4892
Trypanosoma cruzi	PAB1-binding protein , putative	0.005	0.0976	1
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.004	0.0429	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0068	0.1874	0.2627
Echinococcus granulosus	muscleblind protein	0.017	0.7134	0.7134
Echinococcus multilocularis	muscleblind protein	0.017	0.7134	0.7134
Brugia malayi	Muscleblind-like protein	0.017	0.7134	1
Schistosoma mansoni	hypothetical protein	0.0165	0.6845	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0099	0.349	0.4892
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.004	0.0429	0.0601
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.004	0.0429	0.5
Echinococcus multilocularis	muscleblind protein 1	0.017	0.7134	0.7134
Plasmodium falciparum	ataxin-2 like protein, putative	0.005	0.0976	1
Schistosoma mansoni	hypothetical protein	0.0068	0.1874	0.2738
Trypanosoma brucei	PAB1-binding protein , putative	0.005	0.0976	1
Brugia malayi	hypothetical protein	0.005	0.0976	0.1368
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0099	0.349	0.4892
Trichomonas vaginalis	ap endonuclease, putative	0.004	0.0429	0.5
Loa Loa (eye worm)	transcription factor SMAD2	0.0122	0.4675	0.6553
Plasmodium vivax	ataxin-2 like protein, putative	0.005	0.0976	1
Loa Loa (eye worm)	hypothetical protein	0.0068	0.1874	0.2627
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.004	0.0429	0.5
Loa Loa (eye worm)	hypothetical protein	0.0061	0.154	0.2158
Trypanosoma cruzi	PAB1-binding protein , putative	0.005	0.0976	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.5 uM	Inhibition of SHH in mouse C3H10T1/2 cells by Gli-luciferase reporter gene assay	ChEMBL.	19716296

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: CHEMBL583032

Bibliographic References

1 literature reference was collected for this gene.

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

Detailed information for compound 1085313