TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 500.655 | Formula: C29H32N4O2S
H donors: 1 H acceptors: 2 LogP: 4.99 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(C(=O)c1ccc(cc1)C)C1CCNCC1
InChi: 1S/C29H32N4O2S/c1-3-25(33(23-13-16-30-17-14-23)28(34)22-11-9-20(2)10-12-22)27-31-24-15-18-36-26(24)29(35)32(27)19-21-7-5-4-6-8-21/h4-12,15,18,23,25,30H,3,13-14,16-17,19H2,1-2H3
InChiKey: YKBXLYRXVGDXIF-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
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
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
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 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
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

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	beta LACTamase domain containing family member	0.0043	0.0206	0.0206
Trypanosoma brucei	DNA polymerase IV, putative	0.0038	0.0132	0.156
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0034	0.0086	0.0086
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0143	0.1651	0.5707
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0038	0.0132	0.0132
Toxoplasma gondii	ABC1 family protein	0.0043	0.0206	1
Plasmodium vivax	SET domain protein, putative	0.0033	0.0066	0.3193
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.0206	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0206	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0206	1
Echinococcus multilocularis	lysine specific demethylase 5A	0.0034	0.0086	0.0086
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0037	0.0118	0.8958
Echinococcus multilocularis	jumonji domain containing protein	0.0039	0.016	0.016
Echinococcus granulosus	histone lysine methyltransferase setb	0.0033	0.0066	0.0066
Brugia malayi	ImpB/MucB/SamB family protein	0.0038	0.0132	0.0456
Trichomonas vaginalis	DNA polymerase eta, putative	0.0038	0.0132	0.0043
Loa Loa (eye worm)	beta-lactamase	0.0043	0.0206	0.0713
Mycobacterium ulcerans	DNA polymerase IV	0.0038	0.0132	0.156
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0038	0.0132	0.156
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0038	0.0132	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0066	0.0066
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.0206	0.0713
Trichomonas vaginalis	esterase, putative	0.0043	0.0206	0.0273
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0033	0.0066	0.0066
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0066	0.0066
Mycobacterium leprae	conserved hypothetical protein	0.0043	0.0206	0.5
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0038	0.0132	0.0043
Echinococcus granulosus	lysine specific demethylase 5A	0.0034	0.0086	0.0086
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.0132	0.156
Brugia malayi	beta-lactamase family protein	0.0043	0.0206	0.0713
Onchocerca volvulus		0.0043	0.0206	0.0616
Leishmania major	hypothetical protein, conserved	0.0043	0.0206	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0143	0.1651	0.1651
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0038	0.0132	0.156
Schistosoma mansoni	DNA polymerase eta	0.0038	0.0132	0.0132
Echinococcus multilocularis	kinesin family 1	0.0247	0.3148	0.3148
Mycobacterium tuberculosis	Probable hydrolase	0.0043	0.0206	0.026
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0066	0.0228
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0037	0.0118	0.8226
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0143	0.1651	0.1651
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0206	0.0713
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0038	0.0132	0.156
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0038	0.0132	0.0132
Echinococcus multilocularis	dna polymerase kappa	0.0038	0.0132	0.0132
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0033	0.0066	0.3193
Schistosoma mansoni	ap endonuclease	0.0037	0.0118	0.0118
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.0206	0.0206
Onchocerca volvulus		0.0033	0.0066	0.0197
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0038	0.0132	0.004
Mycobacterium tuberculosis	Conserved protein	0.0043	0.0206	0.026
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0038	0.0132	0.0132
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0033	0.0066	0.0066
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0206	0.0273
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0132	0.0456
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.0132	0.156
Schistosoma mansoni	hypothetical protein	0.0215	0.2686	0.2686
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0037	0.0118	0.0409
Brugia malayi	ImpB/MucB/SamB family protein	0.0038	0.0132	0.0456
Schistosoma mansoni	kinesin eg-5	0.0032	0.0054	0.0054
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.0132	0.156
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.0206	0.0713
Brugia malayi	Pre-SET motif family protein	0.0033	0.0066	0.0228
Mycobacterium tuberculosis	Conserved protein	0.0043	0.0206	0.026
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.0132	0.156
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0066	0.0066
Trypanosoma brucei	unspecified product	0.0038	0.0132	0.156
Mycobacterium ulcerans	DNA polymerase IV	0.0038	0.0132	0.156
Echinococcus granulosus	dna polymerase eta	0.0038	0.0132	0.0132
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0143	0.1651	0.1651
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0043	0.0206	0.026
Mycobacterium leprae	Probable lipase LipE	0.0043	0.0206	0.5
Trypanosoma brucei	DNA polymerase IV, putative	0.0038	0.0132	0.156
Leishmania major	DNA polymerase eta, putative	0.0038	0.0132	0.156
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0143	0.1651	0.1651
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0291	0.1006
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0037	0.0118	0.5
Trypanosoma cruzi	DNA polymerase eta, putative	0.0038	0.0132	0.156
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.0132	0.156
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0037	0.0118	0.0118
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0038	0.0132	0.156
Brugia malayi	Pre-SET motif family protein	0.023	0.2893	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0143	0.1651	0.1651
Echinococcus granulosus	kinesin family 1	0.0247	0.3148	0.3148
Schistosoma mansoni	hypothetical protein	0.0724	1	1
Onchocerca volvulus		0.0043	0.0206	0.0616
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0273	0.3514	1
Toxoplasma gondii	kinesin motor domain-containing protein	0.0032	0.0054	0.2639
Trypanosoma brucei	DNA polymerase eta, putative	0.0038	0.0132	0.156
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0043	0.0206	0.026
Plasmodium falciparum	kinesin-5	0.0032	0.0054	0.4606
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0206	0.0273
Trypanosoma brucei	DNA polymerase IV, putative	0.0038	0.0132	0.156
Schistosoma mansoni	hypothetical protein	0.0724	1	1
Schistosoma mansoni	jumonji domain containing protein	0.0074	0.0653	0.0653
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.0206	1
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0038	0.0132	0.0456
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0206	0.0713
Onchocerca volvulus		0.0261	0.3349	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0206	0.0713
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0206	0.0713
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.0132	0.156
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0038	0.0132	0.0132
Mycobacterium tuberculosis	Probable esterase LipL	0.0043	0.0206	0.026
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0034	0.0086	0.0086
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0206	0.0273
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.023	0.2893	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0143	0.1651	0.5707
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0038	0.0132	0.004
Plasmodium vivax	kinesin-5	0.0032	0.0054	0.2639
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0143	0.1651	0.1651
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0206	0.0713
Giardia lamblia	DINP protein human, muc B family	0.0038	0.0132	1
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0037	0.0118	0.5729
Echinococcus granulosus	dna polymerase kappa	0.0038	0.0132	0.0132
Brugia malayi	exodeoxyribonuclease III family protein	0.0037	0.0118	0.0409
Mycobacterium tuberculosis	Probable lipase LipD	0.0043	0.0206	0.026
Loa Loa (eye worm)	jmjC domain-containing protein	0.0059	0.0434	0.15
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.0132	0.156
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0037	0.0118	0.5
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0043	0.0206	1
Mycobacterium tuberculosis	Probable lipase LipE	0.0043	0.0206	0.026
Brugia malayi	beta-lactamase	0.0043	0.0206	0.0713
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0043	0.0206	0.026
Loa Loa (eye worm)	jmjC domain-containing protein	0.0034	0.0086	0.0296
Schistosoma mansoni	ap endonuclease	0.0037	0.0118	0.0118
Trichomonas vaginalis	set domain proteins, putative	0.0261	0.3349	1
Brugia malayi	Kinesin motor domain containing protein	0.0032	0.0054	0.0188
Brugia malayi	jmjC domain containing protein	0.0034	0.0086	0.0296
Mycobacterium tuberculosis	Conserved protein	0.0043	0.0206	0.026
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0032	0.0048	0.0048
Echinococcus multilocularis	geminin	0.0724	1	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0206	0.0206
Mycobacterium ulcerans	lipase LipD	0.0043	0.0206	1
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0093	0.0927	0.0927
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0033	0.0066	0.0066
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0206	0.0206
Brugia malayi	jmjC domain containing protein	0.0093	0.0927	0.3205
Mycobacterium ulcerans	beta-lactamase	0.0043	0.0206	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0043	0.0206	1
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0093	0.0927	0.0927
Onchocerca volvulus		0.0043	0.0206	0.0616
Brugia malayi	beta-lactamase family protein	0.0043	0.0206	0.0713
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0143	0.1651	0.1651
Giardia lamblia	Kinesin-5	0.0032	0.0054	0.4126
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0206	0.0273
Leishmania major	DNA polymerase kappa, putative	0.0038	0.0132	0.156
Echinococcus granulosus	jumonji domain containing protein	0.0039	0.016	0.016
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.0132	0.156
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.0132	0.156
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0206	0.0713
Echinococcus multilocularis	dna polymerase eta	0.0038	0.0132	0.0132
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0038	0.0132	0.156
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0037	0.0118	0.0118
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0206	0.0273
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.0132	0.156
Mycobacterium ulcerans	hypothetical protein	0.0043	0.0206	1
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0037	0.0118	1
Loa Loa (eye worm)	kinesin-like protein KLP2	0.0032	0.0054	0.0188
Toxoplasma gondii	exonuclease III APE	0.0037	0.0118	0.5729

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.07 uM	Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay	ChEMBL.	21899292
IC50 (functional)	= 1.29 uM	Anticancer activity against human COLO205 cells after 72 hrs by MTS/PMS assay	ChEMBL.	21899292

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	21899292

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: CHEMBL1829260

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 1109361