TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 441.403 | Formula: C23H18F3N3O3
H donors: 1 H acceptors: 2 LogP: 5.66 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=CNc1cc(cn2c1ncc2c1cccc(c1)C(F)(F)F)c1ccc(cc1OC)OC
InChi: 1S/C23H18F3N3O3/c1-31-17-6-7-18(21(10-17)32-2)15-9-19(28-13-30)22-27-11-20(29(22)12-15)14-4-3-5-16(8-14)23(24,25)26/h3-13H,1-2H3,(H,28,30)
InChiKey: YBVFILPAIPSYPS-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	TAR DNA binding protein	Starlite/ChEMBL	No references
Homo sapiens	isocitrate dehydrogenase 1 (NADP+), soluble	Starlite/ChEMBL	No references
Bacillus subtilis (strain 168)	ATP-dependent Clp protease proteolytic subunit	Starlite/ChEMBL	No references
Homo sapiens	apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3G	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Brugia malayi	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus granulosus	peptidase Clp S14 family	Get druggable targets OG5_127187	All targets in OG5_127187
Schistosoma japonicum	ko:K06275 parvin, putative	Get druggable targets OG5_127187	All targets in OG5_127187
Toxoplasma gondii	isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	Get druggable targets OG5_127187	All targets in OG5_127187
Toxoplasma gondii	isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Leishmania mexicana	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Theileria parva	ATP-dependent Clp protease proteolytic subunit, putative	Get druggable targets OG5_127187	All targets in OG5_127187
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Loa Loa (eye worm)	isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	Get druggable targets OG5_127187	All targets in OG5_127187
Theileria parva	isocitrate dehydrogenase (NADP+), putative	Get druggable targets OG5_127057	All targets in OG5_127057
Neospora caninum	Isocitrate dehydrogenase-like protein, related	Get druggable targets OG5_127057	All targets in OG5_127057
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Plasmodium yoelii	isocitrate dehydrogenase, NADP-dependent	Get druggable targets OG5_127057	All targets in OG5_127057
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Candida albicans	C terminus of cytosolic NADP-specific isocitrate dehydrogenase.	Get druggable targets OG5_127057	All targets in OG5_127057
Schistosoma mansoni	peptidase Clp (S14 family)	Get druggable targets OG5_127187	All targets in OG5_127187
Loa Loa (eye worm)	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Neospora caninum	hypothetical protein	Get druggable targets OG5_127057	All targets in OG5_127057
Candida albicans	cytosolic NADP-specific isocitrate dehydrogenase.	Get druggable targets OG5_127057	All targets in OG5_127057
Plasmodium berghei	ATP-dependent Clp protease proteolytic subunit, putative	Get druggable targets OG5_127187	All targets in OG5_127187
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Trypanosoma brucei gambiense	isocitrate dehydrogenase, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Leishmania braziliensis	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Plasmodium berghei	isocitrate dehydrogenase [NADP], mitochondrial, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	Get druggable targets OG5_127187	All targets in OG5_127187
Trypanosoma congolense	isocitrate dehydrogenase, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Brugia malayi	Probable ClpP-like protease	Get druggable targets OG5_127187	All targets in OG5_127187
Neospora caninum	ATP-dependent Clp protease proteolytic subunit, related	Get druggable targets OG5_127187	All targets in OG5_127187
Plasmodium knowlesi	ATP-dependent Clp protease proteolytic subunit, putative	Get druggable targets OG5_127187	All targets in OG5_127187
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Plasmodium knowlesi	isocitrate dehydrogenase [NADP], mitochondrial, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Trypanosoma congolense	isocitrate dehydrogenase, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Candida albicans	Mitochondrial NADP-specific isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Echinococcus multilocularis	peptidase Clp (S14 family)	Get druggable targets OG5_127187	All targets in OG5_127187
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127187	All targets in OG5_127187
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	Get druggable targets OG5_127187	All targets in OG5_127187
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	Get druggable targets OG5_127187	All targets in OG5_127187
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	Get druggable targets OG5_127187	All targets in OG5_127187
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Babesia bovis	ATP-dependent Clp protease proteolytic subunit 1, putative	Get druggable targets OG5_127187	All targets in OG5_127187
Brugia malayi	RNA recognition motif domain containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	Get druggable targets OG5_127187	All targets in OG5_127187
Brugia malayi	Isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	Get druggable targets OG5_127187	All targets in OG5_127187
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Schistosoma japonicum	ko:K01358 ATP-dependent Clp protease, protease subunit [EC3.4.21.92], putative	Get druggable targets OG5_127187	All targets in OG5_127187
Candida albicans	Mitochondrial NADP-specific isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	Get druggable targets OG5_127187	All targets in OG5_127187
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	Get druggable targets OG5_127187	All targets in OG5_127187
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	Get druggable targets OG5_127187	All targets in OG5_127187
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Plasmodium yoelii	ATP-dependent Clp protease, proteolytic subunit ClpP, putative	Get druggable targets OG5_127187	All targets in OG5_127187
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	Get druggable targets OG5_127187	All targets in OG5_127187
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	Get druggable targets OG5_127187	All targets in OG5_127187
Trypanosoma brucei gambiense	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Trypanosoma brucei	isocitrate dehydrogenase, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Plasmodium yoelii	isocitrate dehydrogenase, NADP-dependent, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Echinococcus granulosus	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	Get druggable targets OG5_127187	All targets in OG5_127187
Leishmania donovani	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Echinococcus multilocularis	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Candida albicans	N terminus of cytosolic NADP-specific isocitrate dehydrogenase.	Get druggable targets OG5_127057	All targets in OG5_127057
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	Get druggable targets OG5_127187	All targets in OG5_127187
Brugia malayi	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	Get druggable targets OG5_127057	All targets in OG5_127057
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	Get druggable targets OG5_127057	All targets in OG5_127057
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	Get druggable targets OG5_127187	All targets in OG5_127187
Trypanosoma cruzi	isocitrate dehydrogenase, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Leishmania infantum	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Echinococcus multilocularis	isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Theileria parva	ATP-dependent Clp protease proteolytic subunit, putative	Get druggable targets OG5_127187	All targets in OG5_127187
Schistosoma japonicum	ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative	Get druggable targets OG5_127057	All targets in OG5_127057
Babesia bovis	isocitrate dehydrogenase, NADP-dependent family protein	Get druggable targets OG5_127057	All targets in OG5_127057
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	Get druggable targets OG5_127057	All targets in OG5_127057

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Chlamydia trachomatis	hypothetical protein	ATP-dependent Clp protease proteolytic subunit	197 aa	171 aa	22.8 %
Plasmodium yoelii	Clp protease	ATP-dependent Clp protease proteolytic subunit	197 aa	183 aa	36.6 %
Schistosoma mansoni	neuropeptide receptor	ATP-dependent Clp protease proteolytic subunit	197 aa	174 aa	20.1 %
Mycobacterium leprae	ATP-dependent Clp protease proteolytic subunit 1	ATP-dependent Clp protease proteolytic subunit	197 aa	172 aa	57.0 %
Babesia bovis	ATP-dependent Clp protease proteolytic subunit, putative	ATP-dependent Clp protease proteolytic subunit	197 aa	188 aa	41.5 %
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	ATP-dependent Clp protease proteolytic subunit	197 aa	183 aa	36.1 %
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	ATP-dependent Clp protease proteolytic subunit	197 aa	186 aa	40.3 %
Plasmodium berghei	ATP-dependent Clp protease proteolytic subunit, putative	ATP-dependent Clp protease proteolytic subunit	197 aa	180 aa	36.7 %
Babesia bovis	ATP-dependent Clp protease proteolytic subunit, putative	ATP-dependent Clp protease proteolytic subunit	197 aa	188 aa	41.5 %
Onchocerca volvulus	Putative V-type proton ATPase subunit F	ATP-dependent Clp protease proteolytic subunit	197 aa	194 aa	54.1 %
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	ATP-dependent Clp protease proteolytic subunit	197 aa	189 aa	35.5 %
Plasmodium knowlesi	ATP-dependent Clp protease proteolytic subunit, putative	ATP-dependent Clp protease proteolytic subunit	197 aa	189 aa	36.0 %
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	RNA binding protein	0.0076	0.2932	0.2501
Brugia malayi	Probable ClpP-like protease	0.0094	0.4128	0.377
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2932	0.6633
Brugia malayi	TAR-binding protein	0.0076	0.2932	0.2501
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2932	0.6633
Loa Loa (eye worm)	hypothetical protein	0.0182	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2932	0.6633
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0094	0.4128	0.5
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.2932	0.4486
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.1845	0.1348
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0094	0.4128	1
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.2932	0.2501
Schistosoma mansoni	peptidase Clp (S14 family)	0.0094	0.4128	1
Echinococcus granulosus	tar DNA binding protein	0.0076	0.2932	0.4486
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2932	0.6633
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0062	0.1958	0.5
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0094	0.4128	1
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0094	0.4128	1
Loa Loa (eye worm)	RNA binding protein	0.0076	0.2932	0.2501
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2932	0.6633
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0094	0.4128	0.5
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0094	0.4128	1
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.2932	0.2501
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0094	0.4128	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.1845	0.1348
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.1845	0.1348
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0094	0.4128	0.5
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0062	0.1958	0.5
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0094	0.4128	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.1845	0.1348
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.2932	0.2501
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0094	0.4128	1
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0062	0.1958	0.4744
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0094	0.4128	0.5
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0094	0.4128	1
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0094	0.4128	0.5
Onchocerca volvulus		0.0182	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0094	0.4128	0.377

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	8.1995 uM	PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	8.9125 uM	PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.2202 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	12.5893 uM	PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	15.8489 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 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

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: CHEMBL1891809

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 1587910