TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 414.424 | Formula: C22H21F3N4O
H donors: 1 H acceptors: 2 LogP: 4.3 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: FC(c1ccc2c(c1)[C@H]1O[C@H](CC[C@H]1[C@@H](N2)c1ccccc1)Cn1cncn1)(F)F
InChi: 1S/C22H21F3N4O/c23-22(24,25)15-6-9-19-18(10-15)21-17(20(28-19)14-4-2-1-3-5-14)8-7-16(30-21)11-29-13-26-12-27-29/h1-6,9-10,12-13,16-17,20-21,28H,7-8,11H2/t16-,17+,20+,21+/m1/s1
InChiKey: INUKTASUMGDABV-SEONNTABSA-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
Schistosoma japonicum	ko:K10398 kinesin family member 11, putative	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
Echinococcus multilocularis	kinesin family 1	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
Neospora caninum	hypothetical protein	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
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
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
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
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
Loa Loa (eye worm)	kinesin-like protein KLP2	Get druggable targets OG5_128460	All targets in OG5_128460
Plasmodium falciparum	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
Giardia lamblia	Kinesin-5	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

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 granulosus	SAM and MBT domain containing protein	0.0049	0.0437	0.0569
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0437	0.1505
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0045	0.0156
Echinococcus granulosus	L aminoadipate semialdehyde	0.0088	0.1726	0.2441
Loa Loa (eye worm)	transcription factor SMAD2	0.0124	0.2905	1
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0193	0.5136	0.7391
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0056	0.0658	0.2266
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0048	0.0409	0.0365
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0058	0.0752	0.071
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0236	0.6544	1
Brugia malayi	MH2 domain containing protein	0.0124	0.2905	1
Schistosoma mansoni	sex comb on midleg homolog	0.0049	0.0437	0.0511
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0048	0.0409	0.0365
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0045	0.0156
Brugia malayi	mbt repeat family protein	0.0049	0.0437	0.1505
Loa Loa (eye worm)	MBCTL1	0.0056	0.0658	0.2266
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0045	0.0156
Schistosoma mansoni	hypothetical protein	0.0297	0.8552	1
Plasmodium vivax	hypothetical protein, conserved	0.0037	0.0045	0.5
Schistosoma mansoni	hypothetical protein	0.0215	0.5881	0.6877
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0048	0.0409	0.0365
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0341	1	1
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0056	0.0658	0.089
Loa Loa (eye worm)	MH2 domain-containing protein	0.0124	0.2905	1
Echinococcus granulosus	polycomb protein SCMH1	0.0049	0.0437	0.0569
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0162	0.4121	0.4095
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0193	0.5136	0.7391
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0037	0.0045	0.0156
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0537	0.1849
Onchocerca volvulus		0.0049	0.0437	0.233
Echinococcus granulosus	kinesin family 1	0.0247	0.6933	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0052	0.0537	0.1849
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0045	0.0156
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0049	0.0437	0.0569
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0341	1	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0052	0.0537	0.1849
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0088	0.1726	0.5943
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0056	0.0658	0.089
Loa Loa (eye worm)	beta-lactamase	0.0037	0.0045	0.0156
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0037	0.0045	0.0156
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0056	0.0658	0.077
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0045	0.0156
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0045	0.0053
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0045	0.0156
Schistosoma mansoni	sex comb on midleg homolog	0.0049	0.0437	0.0511
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0162	0.4121	0.4095
Echinococcus granulosus	histone acetyltransferase MYST2	0.0056	0.0658	0.089
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0056	0.0658	0.089
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.0045	0.5
Brugia malayi	beta-lactamase family protein	0.0037	0.0045	0.0156
Toxoplasma gondii	hypothetical protein	0.0055	0.064	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0045	0.5
Mycobacterium tuberculosis	Conserved hypothetical protein	0.018	0.4718	0.719
Echinococcus multilocularis	kinesin family 1	0.0247	0.6933	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0045	0.0053
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0049	0.0437	0.233
Mycobacterium leprae	conserved hypothetical protein	0.0037	0.0045	0.5
Brugia malayi	beta-lactamase family protein	0.0037	0.0045	0.0156
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0162	0.4121	0.4095
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.0045	0.5
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0049	0.0437	0.0511
Onchocerca volvulus		0.0088	0.1726	1
Brugia malayi	mbt repeat family protein	0.0049	0.0437	0.1505
Mycobacterium ulcerans	hypothetical protein	0.018	0.4718	1
Trichomonas vaginalis	esterase, putative	0.0037	0.0045	0.5
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0088	0.1726	0.2441
Brugia malayi	beta-lactamase	0.0037	0.0045	0.0156
Mycobacterium leprae	Probable lipase LipE	0.0037	0.0045	0.5
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0088	0.1726	0.2019
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0658	0.2266
Loa Loa (eye worm)	mbt repeat family protein	0.0049	0.0437	0.1505
Loa Loa (eye worm)	hypothetical protein	0.0088	0.1726	0.5943
Echinococcus multilocularis	polycomb protein SCMH1	0.0049	0.0437	0.0569
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0045	0.5
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0048	0.0409	0.0365
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0052	0.0537	0.1849
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0341	1	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0045	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 6 nM	Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay	ChEMBL.	20149654
IC50 (functional)	= 24 nM	Antiproliferative activity against human HCT116 cells after 48 hrs by crystal violet staining assay	ChEMBL.	20149654

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	20149654

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: CHEMBL1093088

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 1134453