TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 304.267 | Formula: C16H11F3N2O
H donors: 2 H acceptors: 1 LogP: 3.42 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: O=C1CCc2c(N1)cc1c(c2)c2c([nH]1)cc(cc2)C(F)(F)F
InChi: 1S/C16H11F3N2O/c17-16(18,19)9-2-3-10-11-5-8-1-4-15(22)21-12(8)7-14(11)20-13(10)6-9/h2-3,5-7,20H,1,4H2,(H,21,22)
InChiKey: YAHGCGBWWTVTTL-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	kinesin family member 11	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Candida albicans	kinesin motor domain protein similar to S. cerevisiae KIP1 (YBL063W) microtubule motor complex protein	Get druggable targets OG5_128460	All targets in OG5_128460
Plasmodium berghei	kinesin-5, putative	Get druggable targets OG5_128460	All targets in OG5_128460
Brugia malayi	Kinesin motor domain containing protein	Get druggable targets OG5_128460	All targets in OG5_128460
Neospora caninum	hypothetical protein	Get druggable targets OG5_128460	All targets in OG5_128460
Plasmodium knowlesi	kinesin-5, putative	Get druggable targets OG5_128460	All targets in OG5_128460
Toxoplasma gondii	kinesin motor domain-containing protein	Get druggable targets OG5_128460	All targets in OG5_128460
Cryptosporidium parvum	kinesin-like boursin, putative	Get druggable targets OG5_128460	All targets in OG5_128460
Schistosoma japonicum	ko:K10398 kinesin family member 11, putative	Get druggable targets OG5_128460	All targets in OG5_128460
Echinococcus multilocularis	kinesin family 1	Get druggable targets OG5_128460	All targets in OG5_128460
Schistosoma mansoni	kinesin eg-5	Get druggable targets OG5_128460	All targets in OG5_128460
Plasmodium yoelii	Kinesin motor domain, putative	Get druggable targets OG5_128460	All targets in OG5_128460
Giardia lamblia	Kinesin-5	Get druggable targets OG5_128460	All targets in OG5_128460
Plasmodium vivax	kinesin-5	Get druggable targets OG5_128460	All targets in OG5_128460
Plasmodium falciparum	kinesin-5	Get druggable targets OG5_128460	All targets in OG5_128460
Loa Loa (eye worm)	kinesin-like protein KLP2	Get druggable targets OG5_128460	All targets in OG5_128460
Candida albicans	kinesin motor domain protein similar to S. cerevisiae KIP1 (YBL063W) microtubule motor complex protein	Get druggable targets OG5_128460	All targets in OG5_128460
Entamoeba histolytica	kinesin, putative	Get druggable targets OG5_128460	All targets in OG5_128460
Cryptosporidium hominis	kinesin-like boursin	Get druggable targets OG5_128460	All targets in OG5_128460
Echinococcus granulosus	kinesin family 1	Get druggable targets OG5_128460	All targets in OG5_128460

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	nuclear receptor 2DBD gamma	0.0024	0.0117	0.0107
Loa Loa (eye worm)	kinesin-like protein KLP2	0.0032	0.0224	0.0678
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0021	0.008	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0024	0.0117	0.0355
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0024	0.0117	0.0107
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0168	0.0509
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0024	0.0117	0.0355
Leishmania major	4-coumarate:coa ligase-like protein	0.0028	0.0168	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0024	0.0117	0.0056
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0056	0.053	0.1603
Echinococcus multilocularis	survival motor neuron protein 1	0.0276	0.3307	0.33
Schistosoma mansoni	thyroid hormone receptor	0.0024	0.0117	0.0056
Loa Loa (eye worm)	hypothetical protein	0.0021	0.008	0.0242
Leishmania major	4-coumarate:coa ligase-like protein	0.0028	0.0168	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0024	0.0117	0.0355
Schistosoma mansoni	thyroid hormone receptor	0.0024	0.0117	0.0056
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0021	0.008	0.4746
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0062	0.0187
Echinococcus multilocularis	ecdysone induced protein 78C	0.0024	0.0117	0.0107
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0117	0.0355
Echinococcus multilocularis	lamin dm0	0.0032	0.0216	0.0206
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0021	0.008	0.139
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0024	0.0117	0.0355
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0024	0.0117	0.0107
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0024	0.0117	0.0355
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0024	0.0117	0.0355
Schistosoma mansoni	coup transcription factor	0.0024	0.0117	0.0056
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0117	0.0355
Onchocerca volvulus		0.0024	0.0117	0.1143
Brugia malayi	hypothetical protein	0.0019	0.0062	0.0187
Echinococcus granulosus	lamin	0.0032	0.0216	0.0206
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0548	0.1658
Brugia malayi	nuclear receptor NHR-88	0.0024	0.0117	0.0355
Brugia malayi	nuclear hormone receptor	0.0024	0.0117	0.0355
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0168	0.0509
Schistosoma mansoni	RAR-like nuclear receptor	0.0024	0.0117	0.0056
Trypanosoma cruzi	cytochrome P450, putative	0.0014	0	0.5
Echinococcus granulosus	intermediate filament protein	0.0032	0.0216	0.0206
Loa Loa (eye worm)	hypothetical protein	0.0021	0.008	0.0242
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0028	0.0168	1
Loa Loa (eye worm)	steroid hormone receptor	0.0024	0.0117	0.0355
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0024	0.0117	0.0107
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0117	0.0355
Schistosoma mansoni	hypothetical protein	0.006	0.0582	0.0523
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0024	0.0117	0.0107
Mycobacterium ulcerans	hypothetical protein	0.0028	0.0168	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0216	0.0654
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0024	0.0117	0.0355
Schistosoma mansoni	intermediate filament proteins	0.0032	0.0216	0.0156
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0024	0.0117	0.0355
Onchocerca volvulus		0.0058	0.0548	1
Brugia malayi	ecdysteroid receptor	0.0024	0.0117	0.0355
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0024	0.0117	0.0355
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0117	0.0355
Loa Loa (eye worm)	hypothetical protein	0.0021	0.008	0.0242
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0028	0.0168	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.008	0.0242
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0024	0.0117	0.0355
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0019	0.0062	0.0051
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0024	0.0117	0.0056
Echinococcus multilocularis	lamin	0.0032	0.0216	0.0206
Loa Loa (eye worm)	hypothetical protein	0.0021	0.008	0.0242
Echinococcus granulosus	ecdysone induced protein 78C	0.0024	0.0117	0.0107
Echinococcus multilocularis	FTZ F1 alpha	0.0024	0.0117	0.0107
Leishmania major	4-coumarate:coa ligase-like protein	0.0028	0.0168	1
Echinococcus granulosus	Polycystic kidney disease protein	0.0019	0.0062	0.0051
Plasmodium vivax	acyl-CoA synthetase, putative	0.0021	0.008	0.1117
Plasmodium vivax	kinesin-5	0.0032	0.0224	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0117	0.0355
Brugia malayi	Nuclear hormone receptor-like 1	0.0024	0.0117	0.0355
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0024	0.0117	0.0056
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0024	0.0117	0.0355
Schistosoma mansoni	hypothetical protein	0.0215	0.2536	0.2489
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0024	0.0117	0.0107
Echinococcus multilocularis	RUN	0.0019	0.0062	0.0051
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0024	0.0117	0.0107
Schistosoma mansoni	cellular tumor antigen P53	0.0058	0.0548	0.049
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0011	0.0032
Brugia malayi	Intermediate filament tail domain containing protein	0.0032	0.0216	0.0654
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0024	0.0117	0.0355
Brugia malayi	Steroid receptor seven-up type 2	0.0024	0.0117	0.0355
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0024	0.0117	0.0107
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0024	0.0117	0.0355
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0024	0.0117	0.0056
Trypanosoma brucei	cytochrome P450, putative	0.0014	0	0.5
Brugia malayi	hypothetical protein	0.0019	0.0062	0.0187
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0062	0.0187
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0168	0.0509
Giardia lamblia	Kinesin-5	0.0032	0.0224	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0117	0.0355
Brugia malayi	photoreceptor-specific nuclear receptor	0.0024	0.0117	0.0355
Echinococcus granulosus	kinesin family 1	0.0247	0.2941	0.2934
Toxoplasma gondii	kinesin motor domain-containing protein	0.0032	0.0224	0.5
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0017	0.0032	0.0096
Schistosoma mansoni	hypothetical protein	0.0056	0.053	0.0471
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0054	0.05	0.0489
Echinococcus granulosus	RUN	0.0019	0.0062	0.0051
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0117	0.0355
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0024	0.0117	0.0355
Onchocerca volvulus		0.0028	0.0168	0.2191
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0024	0.0117	0.1143
Echinococcus multilocularis	Polycystic kidney disease protein	0.0019	0.0062	0.0051
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0028	0.0168	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0024	0.0117	0.0107
Trypanosoma cruzi	cytochrome P450, putative	0.0014	0	0.5
Schistosoma mansoni	lamin	0.0032	0.0216	0.0156
Loa Loa (eye worm)	intermediate filament protein	0.0032	0.0216	0.0654
Entamoeba histolytica	kinesin, putative	0.0032	0.0224	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0024	0.0117	0.0355
Echinococcus granulosus	tumor protein p63	0.0395	0.4804	0.4798
Brugia malayi	intermediate filament protein	0.0032	0.0216	0.0654
Schistosoma mansoni	kinesin eg-5	0.0032	0.0224	0.0163
Plasmodium falciparum	kinesin-5	0.0032	0.0224	1
Loa Loa (eye worm)	hypothetical protein	0.0276	0.3307	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0024	0.0117	0.0107
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.0168	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0024	0.0117	0.0056
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0024	0.0117	0.0107
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0024	0.0117	0.0355
Echinococcus multilocularis	kinesin family 1	0.0247	0.2941	0.2934
Schistosoma mansoni	retinoic acid receptor RXR	0.0024	0.0117	0.0056
Brugia malayi	cytoplasmic intermediate filament protein	0.0017	0.0032	0.0096
Onchocerca volvulus		0.0056	0.053	0.9629
Echinococcus multilocularis	microtubule associated protein 2	0.0807	1	1
Echinococcus granulosus	survival motor neuron protein 1	0.0276	0.3307	0.33
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0003	0.001
Echinococcus multilocularis	tumor protein p63	0.0395	0.4804	0.4798
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.0168	1
Brugia malayi	Doublecortin family protein	0.0019	0.0062	0.0187
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0024	0.0117	0.0355
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0024	0.0117	0.0056
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0024	0.0117	0.0355
Schistosoma mansoni	lamin	0.0032	0.0216	0.0156
Onchocerca volvulus	Bile acid receptor homolog	0.0024	0.0117	0.1143
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.0168	0.0509
Echinococcus granulosus	lipoxygenase domain containing protein	0.0019	0.0062	0.0051
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0024	0.0117	0.0107
Echinococcus granulosus	FTZ F1 alpha	0.0024	0.0117	0.0107
Onchocerca volvulus		0.0032	0.0216	0.3179
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0117	0.0355
Onchocerca volvulus	Protein ultraspiracle homolog	0.0024	0.0117	0.1143
Schistosoma mansoni	nuclear hormone receptor	0.0024	0.0117	0.0056
Brugia malayi	steroid hormone receptor	0.0024	0.0117	0.0355
Echinococcus granulosus	lamin dm0	0.0032	0.0216	0.0206
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0024	0.0117	0.0107
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0028	0.0168	1
Schistosoma mansoni	microtubule-associated protein tau	0.0807	1	1
Echinococcus granulosus	lipoxygenase domain containing protein	0.0019	0.0062	0.0051
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0028	0.0168	1
Echinococcus multilocularis	musashi	0.0032	0.0216	0.0206
Plasmodium falciparum	acyl-CoA synthetase	0.0021	0.008	0.1117
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0054	0.05	0.0489
Schistosoma mansoni	lipoxygenase	0.0054	0.05	0.044
Brugia malayi	Kinesin motor domain containing protein	0.0032	0.0224	0.0678
Mycobacterium ulcerans	acyl-CoA synthetase	0.0028	0.0168	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0032	0.0216	0.0654
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0028	0.0168	0.5
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0209	0.0632
Schistosoma mansoni	survival motor neuron protein	0.0056	0.053	0.0471
Loa Loa (eye worm)	doublecortin family protein	0.0019	0.0062	0.0187
Onchocerca volvulus		0.0032	0.0216	0.3179
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0003	0.001
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0024	0.0117	0.0056
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.0168	0.0509
Brugia malayi	AMP-binding enzyme family protein	0.0028	0.0168	0.0509
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0028	0.0168	0.5
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0028	0.0168	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0024	0.0117	0.0107
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0024	0.0117	0.0355
Brugia malayi	hypothetical protein	0.0276	0.3307	1
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0019	0.0062	0.0051
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0024	0.0117	0.0355

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.031 uM	Inhibition of C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 15 mins by luciferase-derived luminescence assay	ChEMBL.	21599002
IC50 (functional)	= 0.091 uM	Cytotoxicity against human HeLa cells after 72 hrs by MTS assay	ChEMBL.	21599002
Inhibition (binding)		Inhibition of Kid ATPase activity at 20 uM	ChEMBL.	21599002
MI50 (functional)	= 0.13 uM	Antimitotic activity in human HeLa cells assessed as cell cycle arrest after 24 hrs using DAPI staining by fluorescent microscopic analysis	ChEMBL.	21599002

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	21599002

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: CHEMBL1802990

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 1092255