TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 497.574 | Formula: C24H30F3N3O3S
H donors: 2 H acceptors: 2 LogP: 3.29 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: NCCCS(=O)(=O)N(C[C@H]1CC[C@@H]2[C@H](O1)c1cc(ccc1N[C@H]2c1ccccc1)C(F)(F)F)C
InChi: 1S/C24H30F3N3O3S/c1-30(34(31,32)13-5-12-28)15-18-9-10-19-22(16-6-3-2-4-7-16)29-21-11-8-17(24(25,26)27)14-20(21)23(19)33-18/h2-4,6-8,11,14,18-19,22-23,29H,5,9-10,12-13,15,28H2,1H3/t18-,19+,22+,23+/m1/s1
InChiKey: FDIMNNBPZDIRFC-FUKQBSRTSA-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
Echinococcus multilocularis	kinesin family 1	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
Toxoplasma gondii	kinesin motor domain-containing 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
Neospora caninum	hypothetical 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
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
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
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
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
Plasmodium yoelii	Kinesin motor domain, putative	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

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
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0832	0.0832
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.1303	0.1303
Trichomonas vaginalis	ap endonuclease, putative	0.004	0.0715	0.3105
Brugia malayi	CXXC zinc finger family protein	0.0061	0.1201	0.5241
Echinococcus multilocularis	protein patched	0.0044	0.0808	0.0671
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.0155	0.0008
Brugia malayi	Kinesin motor domain containing protein	0.0032	0.0532	0.1891
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0098	0.2042	0.9453
Echinococcus granulosus	GPCR family 2	0.0016	0.0155	0.0008
Brugia malayi	CHE-14 protein	0.0044	0.0808	0.3273
Schistosoma mansoni	patched 1	0.0044	0.0808	0.0808
Treponema pallidum	exodeoxyribonuclease (exoA)	0.004	0.0715	0.5
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.004	0.0715	1
Loa Loa (eye worm)	hypothetical protein	0.0103	0.2151	1
Schistosoma mansoni	hypothetical protein	0.0016	0.0155	0.0155
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.004	0.0715	0.2803
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0924	0.3855
Trichomonas vaginalis	CAMK family protein kinase	0.0098	0.2042	1
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0019	0.0233	0.0087
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0808	0.3273
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0832	0.0695
Trichomonas vaginalis	CAMK family protein kinase	0.0098	0.2042	1
Schistosoma mansoni	hypothetical protein	0.0016	0.0155	0.0155
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0098	0.2042	1
Schistosoma mansoni	ap endonuclease	0.004	0.0715	0.0715
Echinococcus multilocularis	Niemann Pick C1 protein	0.0103	0.2151	0.2034
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.004	0.0715	0.1206
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.0155	0.0008
Brugia malayi	Niemann-Pick C1 protein precursor	0.0103	0.2151	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0832	0.0695
Trichomonas vaginalis	CAMK family protein kinase	0.0049	0.0909	0.4117
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0924	0.3855
Loa Loa (eye worm)	RNA binding protein	0.0066	0.1303	0.5752
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.004	0.0715	0.5
Loa Loa (eye worm)	hypothetical protein	0.0054	0.1035	0.4411
Loa Loa (eye worm)	histone methyltransferase	0.0019	0.0233	0.0389
Echinococcus multilocularis	Niemann Pick C1 protein	0.0147	0.3161	0.3059
Schistosoma mansoni	hypothetical protein	0.0043	0.0772	0.0772
Schistosoma mansoni	kinase	0.005	0.0939	0.0939
Loa Loa (eye worm)	kinesin-like protein KLP2	0.0032	0.0532	0.1891
Echinococcus multilocularis	tar DNA binding protein	0.0066	0.1303	0.1173
Echinococcus multilocularis	dnaJ subfamily B	0.0447	1	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.0155	0.0008
Echinococcus granulosus	cpg binding protein	0.0065	0.1281	0.1151
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0832	0.339
Schistosoma mansoni	hypothetical protein	0.0043	0.0772	0.0772
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.1303	0.1303
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.1303	0.1303
Trypanosoma cruzi	polo-like protein kinase, putative	0.0098	0.2042	1
Schistosoma mansoni	serine/threonine protein kinase	0.0098	0.2042	0.2042
Echinococcus multilocularis	sterol regulatory element binding protein	0.0044	0.0808	0.0671
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0098	0.2042	0.9326
Brugia malayi	F/Y-rich N-terminus family protein	0.0019	0.0227	0.0362
Trichomonas vaginalis	CAMK family protein kinase	0.0049	0.0909	0.4117
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0568	0.207
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0832	0.339
Brugia malayi	RNA recognition motif domain containing protein	0.0066	0.1303	0.5752
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0103	0.2151	1
Trichomonas vaginalis	CAMK family protein kinase	0.0098	0.2042	1
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0098	0.2042	0.1923
Schistosoma mansoni	hypothetical protein	0.0016	0.0155	0.0155
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0066	0.1303	0.5752
Brugia malayi	serine/threonine-protein kinase plk-2	0.0098	0.2042	0.9453
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0105	0.2188	0.2188
Echinococcus granulosus	sterol regulatory element binding protein	0.0044	0.0808	0.0671
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.004	0.0715	1
Giardia lamblia	Kinase, PLK	0.0098	0.2042	1
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.004	0.0715	0.5
Trypanosoma cruzi	polo-like protein kinase, putative	0.0098	0.2042	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0832	0.0695
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.004	0.0715	0.0576
Loa Loa (eye worm)	TAR-binding protein	0.0066	0.1303	0.5752
Trichomonas vaginalis	conserved hypothetical protein	0.0044	0.0808	0.3593
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.1303	0.1303
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0044	0.0808	0.3273
Trichomonas vaginalis	CAMK family protein kinase	0.0098	0.2042	1
Schistosoma mansoni	hypothetical protein	0.0034	0.0568	0.0568
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0015	0.0147	0.0147
Brugia malayi	RNA binding protein	0.0066	0.1303	0.5752
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0832	0.0832
Schistosoma mansoni	hypothetical protein	0.0016	0.0155	0.0155
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0061	0.1201	0.5241
Toxoplasma gondii	exonuclease III APE	0.004	0.0715	0.0946
Schistosoma mansoni	cpg binding protein	0.0065	0.1281	0.1281
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0098	0.2042	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0147	0.3161	0.3059
Trichomonas vaginalis	CAMK family protein kinase	0.0098	0.2042	1
Trichomonas vaginalis	ap endonuclease, putative	0.004	0.0715	0.3105
Schistosoma mansoni	ap endonuclease	0.004	0.0715	0.0715
Schistosoma mansoni	cpg binding protein	0.0065	0.1281	0.1281
Echinococcus multilocularis	GPCR, family 2	0.0016	0.0155	0.0008
Echinococcus granulosus	Niemann Pick C1 protein	0.0103	0.2151	0.2034
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0116	0.2456	1
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.004	0.0715	0.1125
Echinococcus multilocularis	cpg binding protein	0.0065	0.1281	0.1151
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0019	0.0233	0.0087
Schistosoma mansoni	kinesin eg-5	0.0032	0.0532	0.0532
Trichomonas vaginalis	CAMK family protein kinase	0.0098	0.2042	1
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0098	0.2042	0.1923
Schistosoma mansoni	hypothetical protein	0.0447	1	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.013	0.2774	0.2774
Schistosoma mansoni	cpg binding protein	0.0061	0.1201	0.1201
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0924	0.3855
Echinococcus multilocularis	kinesin family 1	0.0247	0.5446	0.5378
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0832	0.0832
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.0155	0.0008
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0832	0.0695
Echinococcus multilocularis	protein dispatched 1	0.005	0.0951	0.0816
Schistosoma mansoni	hypothetical protein	0.0043	0.0772	0.0772
Trypanosoma brucei	polo-like protein kinase	0.0098	0.2042	1
Trichomonas vaginalis	CAMK family protein kinase	0.0098	0.2042	1
Echinococcus multilocularis	expressed conserved protein	0.0097	0.2009	0.1889
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.004	0.0715	0.0576
Echinococcus granulosus	kinesin family 1	0.0247	0.5446	0.5378
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0568	0.207
Echinococcus granulosus	Protein patched homolog 1	0.0044	0.0808	0.0671
Brugia malayi	TAR-binding protein	0.0066	0.1303	0.5752
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.004	0.0715	0.5
Echinococcus granulosus	expressed conserved protein	0.0097	0.2009	0.1889
Schistosoma mansoni	hypothetical protein	0.0215	0.4712	0.4712
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.1303	0.1303
Schistosoma mansoni	hypothetical protein	0.0043	0.0772	0.0772
Echinococcus granulosus	tar DNA binding protein	0.0066	0.1303	0.1173
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0924	0.3855
Brugia malayi	exodeoxyribonuclease III family protein	0.004	0.0715	0.2803

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 7 nM	Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay	ChEMBL.	20149654
IC50 (functional)	= 28 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: CHEMBL1084678

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 1113346