TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 410.508 | Formula: C18H22N2O5S2
H donors: 3 H acceptors: 3 LogP: 1.54 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: S=C1NC(=C(C(N1)c1cccc(c1)O)C(=O)OCCOCCSC(=O)C)C
InChi: 1S/C18H22N2O5S2/c1-11-15(17(23)25-7-6-24-8-9-27-12(2)21)16(20-18(26)19-11)13-4-3-5-14(22)10-13/h3-5,10,16,22H,6-9H2,1-2H3,(H2,19,20,26)
InChiKey: KAZDZCIFFONHMQ-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
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
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
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
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 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
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
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
Brugia malayi	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

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
Loa Loa (eye worm)	kinesin-like protein KLP2	0.0032	0.0654	0.3437
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0042	0.1047	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0276	0.2639
Entamoeba histolytica	hypothetical protein	0.0042	0.1046	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0276	0.2639
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0042	0.1047	0.1033
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0276	0.2639
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0276	0.2639
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0023	0.0276	0.018
Trypanosoma brucei	unspecified product	0.0023	0.0276	0.2639
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0.1047	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1047	0.5937
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0042	0.1047	0.0793
Mycobacterium tuberculosis	Probable esterase LipL	0.0042	0.1047	0.0793
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0276	0.2639
Echinococcus multilocularis	dna polymerase eta	0.0023	0.0276	0.018
Schistosoma mansoni	transcription factor LCR-F1	0.0042	0.1046	0.12
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0276	0.2639
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0023	0.0276	0.018
Mycobacterium leprae	Probable lipase LipE	0.0042	0.1047	0.5
Schistosoma mansoni	hypothetical protein	0.004	0.0958	0.1088
Plasmodium falciparum	kinesin-5	0.0032	0.0654	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.1047	1
Loa Loa (eye worm)	beta-lactamase	0.0042	0.1047	0.5937
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0042	0.1047	0.5937
Mycobacterium tuberculosis	Conserved protein	0.0042	0.1047	0.0793
Echinococcus granulosus	beta LACTamase domain containing family member	0.0042	0.1047	0.1033
Brugia malayi	hypothetical protein	0.0042	0.1046	0.5929
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1047	0.5937
Echinococcus granulosus	kinesin family 1	0.0247	0.9149	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1047	0.5937
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0023	0.0276	0.0209
Trypanosoma brucei	hypothetical protein, conserved	0.0042	0.1047	1
Brugia malayi	latrophilin 2 splice variant baaae	0.004	0.0958	0.5371
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0042	0.1046	0.1032
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0276	0.2639
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.1047	0.1202
Schistosoma mansoni	hypothetical protein	0.0042	0.1046	0.12
Onchocerca volvulus		0.0042	0.1047	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0058	0.1686	1
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0023	0.0276	0.0209
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0.1047	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.0958	0.5371
Plasmodium vivax	hypothetical protein, conserved	0.0042	0.1047	1
Toxoplasma gondii	ABC1 family protein	0.0042	0.1047	1
Onchocerca volvulus		0.0042	0.1047	0.5
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0023	0.0276	0.1035
Mycobacterium ulcerans	esterase/lipase LipP	0.0042	0.1047	1
Brugia malayi	beta-lactamase	0.0042	0.1047	0.5937
Entamoeba histolytica	hypothetical protein	0.0042	0.1046	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0276	0.2639
Trypanosoma brucei	DNA polymerase eta, putative	0.0023	0.0276	0.2639
Mycobacterium ulcerans	hypothetical protein	0.0042	0.1047	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0058	0.1686	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0276	0.2639
Leishmania major	hypothetical protein, conserved	0.0042	0.1047	1
Mycobacterium ulcerans	lipase LipD	0.0042	0.1047	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0276	0.1035
Schistosoma mansoni	kinesin eg-5	0.0032	0.0654	0.0696
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.1047	1
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0042	0.1047	0.0793
Brugia malayi	ImpB/MucB/SamB family protein	0.0023	0.0276	0.1035
Entamoeba histolytica	kinesin, putative	0.0032	0.0654	0.4909
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0042	0.1046	0.1032
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0042	0.1047	0.5937
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0276	0.2639
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.1047	1
Trichomonas vaginalis	esterase, putative	0.0042	0.1047	1
Mycobacterium tuberculosis	Probable hydrolase	0.0042	0.1047	0.0793
Echinococcus multilocularis	dna polymerase kappa	0.0023	0.0276	0.018
Mycobacterium tuberculosis	Probable lipase LipD	0.0042	0.1047	0.0793
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0276	0.2639
Loa Loa (eye worm)	hypothetical protein	0.0058	0.1686	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1047	0.5937
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0276	0.2639
Brugia malayi	beta-lactamase family protein	0.0042	0.1047	0.5937
Echinococcus granulosus	dna polymerase eta	0.0023	0.0276	0.018
Schistosoma mansoni	DNA polymerase eta	0.0023	0.0276	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1047	0.5937
Mycobacterium tuberculosis	Conserved protein	0.0042	0.1047	0.0793
Brugia malayi	Kinesin motor domain containing protein	0.0032	0.0654	0.3437
Mycobacterium tuberculosis	Probable lipase LipE	0.0042	0.1047	0.0793
Onchocerca volvulus		0.0042	0.1047	0.5
Echinococcus granulosus	dna polymerase kappa	0.0023	0.0276	0.018
Schistosoma mansoni	hypothetical protein	0.0215	0.788	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0023	0.0276	0.1035
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1047	0.5937
Mycobacterium ulcerans	beta-lactamase	0.0042	0.1047	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0276	0.2639
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.1047	0.1202
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.1047	1
Mycobacterium leprae	conserved hypothetical protein	0.0042	0.1047	0.5
Echinococcus multilocularis	kinesin family 1	0.0247	0.9149	1
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0042	0.1047	0.0793
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0058	0.1686	1
Giardia lamblia	Kinesin-5	0.0032	0.0654	1
Brugia malayi	beta-lactamase family protein	0.0042	0.1047	0.5937
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.1047	1
Entamoeba histolytica	hypothetical protein	0.0042	0.1046	1
Entamoeba histolytica	hypothetical protein	0.0042	0.1046	1
Mycobacterium tuberculosis	Conserved protein	0.0042	0.1047	0.0793

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	< 25 %	Induction of monoastral spindles in HeLa cells at 50 uM after 7 hrs	ChEMBL.	17587586
Activity (functional)	< 25 %	Induction of monoastral spindles in HeLa cells at 50 uM after 7 hrs	ChEMBL.	17587586
Activity (functional)	= 32.5 %	Induction of monoastral spindles in HeLa cells at 100 uM after 7 hrs	ChEMBL.	17587586
Activity (functional)	= 32.5 %	Induction of monoastral spindles in HeLa cells at 100 uM after 7 hrs	ChEMBL.	17587586
IC50 (functional)	0	Induction of monoastral spindles in HeLa cells after 7 hrs	ChEMBL.	17587586
IC50 (functional)	= 4.5 uM	Inhibition of Eg5 ATPase activity expressed in Escherichia coli after 12 hrs	ChEMBL.	17587586
IC50 (functional)	= 4.5 uM	Inhibition of Eg5 ATPase activity expressed in Escherichia coli after 12 hrs	ChEMBL.	17587586
IC50 (functional)	= 11.5 uM	Inhibition of microtubule-stimulated Eg5 ATPase activity expressed in Escherichia coli after 12 hrs	ChEMBL.	17587586
IC50 (functional)	= 11.5 uM	Inhibition of microtubule-stimulated Eg5 ATPase activity expressed in Escherichia coli after 12 hrs	ChEMBL.	17587586

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: CHEMBL236179

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 447155