TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 475.606 | Formula: C26H29N5O2S
H donors: 1 H acceptors: 3 LogP: 3.25 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: NCCCN(C(c1nc2ccsc2c(=O)n1Cc1ccccc1)CC)C(=O)c1ccc(nc1)C
InChi: 1S/C26H29N5O2S/c1-3-22(30(14-7-13-27)25(32)20-11-10-18(2)28-16-20)24-29-21-12-15-34-23(21)26(33)31(24)17-19-8-5-4-6-9-19/h4-6,8-12,15-16,22H,3,7,13-14,17,27H2,1-2H3
InChiKey: OOWQQEPOSBRZSW-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
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
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
Echinococcus multilocularis	kinesin family 1	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
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
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
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
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

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
Trypanosoma cruzi	hypothetical protein, conserved	0.0034	0.0244	0.7978
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0152	0.0945
Mycobacterium ulcerans	hypothetical protein	0.0039	0.0306	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0026	0.0152	0.3277
Schistosoma mansoni	hypothetical protein	0.0044	0.0365	0.0299
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0087	0.0852	0.0718
Trypanosoma brucei	glucosidase, putative	0.0034	0.0244	0.7978
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0153	0.1607	0.1483
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.0306	1
Loa Loa (eye worm)	hypothetical protein	0.0107	0.1087	0.6766
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0034	0.0244	0.6354
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0039	0.0306	0.0903
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0306	0.1903
Echinococcus granulosus	beta LACTamase domain containing family member	0.0039	0.0306	0.0219
Mycobacterium leprae	conserved hypothetical protein	0.0039	0.0306	1
Echinococcus granulosus	lysosomal alpha glucosidase	0.0153	0.1607	0.1993
Trichomonas vaginalis	D-aminoacylase, putative	0.0039	0.0306	0.7964
Leishmania major	alpha glucosidase II subunit, putative	0.0034	0.0244	0.7978
Onchocerca volvulus		0.0039	0.0306	0.3521
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0153	0.1607	1
Entamoeba histolytica	kinesin, putative	0.0032	0.0224	0.2058
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0019	0.0077	0.5
Toxoplasma gondii	ABC1 family protein	0.0039	0.0306	1
Schistosoma mansoni	cellular tumor antigen P53	0.0054	0.0474	0.0448
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0034	0.0244	0.01
Schistosoma mansoni	kinesin eg-5	0.0032	0.0224	0.0107
Echinococcus granulosus	Niemann Pick C1 protein	0.0154	0.1616	0.2005
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0039	0.0306	0.0903
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0034	0.0244	0.6354
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0152	0.3277
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0026	0.0152	0.0326
Trichomonas vaginalis	alpha-glucosidase, putative	0.0034	0.0244	0.6354
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0087	0.0852	0.0964
Trypanosoma cruzi	hypothetical protein, conserved	0.0034	0.0244	0.7978
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0152	0.0945
Echinococcus granulosus	Protein patched homolog 1	0.0046	0.0384	0.0325
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0039	0.0306	0.0219
Mycobacterium ulcerans	esterase/lipase LipP	0.0039	0.0306	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0107	0.1087	0.1284
Loa Loa (eye worm)	hypothetical protein	0.0025	0.014	0.087
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0152	0.0945
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0039	0.0306	0.0163
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0503	0.3129
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0152	0.3277
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0306	0.1903
Plasmodium vivax	hypothetical protein, conserved	0.0039	0.0306	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0145	0.0903
Brugia malayi	beta-lactamase family protein	0.0039	0.0306	0.1903
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0026	0.0152	0.3277
Schistosoma mansoni	alpha-glucosidase	0.0132	0.1363	0.166
Mycobacterium tuberculosis	Conserved protein	0.0039	0.0306	0.0903
Trypanosoma brucei	hypothetical protein, conserved	0.0039	0.0306	1
Echinococcus multilocularis	kinesin family 1	0.0247	0.2691	0.2583
Brugia malayi	CHE-14 protein	0.0046	0.0384	0.2389
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.0152	0.1397
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0152	0.3277
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0087	0.0852	0.5305
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0306	0.1903
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.0152	0.1397
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0034	0.0244	0.2463
Schistosoma mansoni	hypothetical protein	0.0044	0.0365	0.0299
Mycobacterium tuberculosis	Probable hydrolase	0.0039	0.0306	0.0903
Trichomonas vaginalis	conserved hypothetical protein	0.0046	0.0384	1
Schistosoma mansoni	hypothetical protein	0.0044	0.0365	0.0299
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0026	0.0152	0.3277
Brugia malayi	cytoplasmic intermediate filament protein	0.0014	0.0011	0.0066
Mycobacterium tuberculosis	Probable lipase LipD	0.0039	0.0306	0.0903
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0034	0.0244	0.1518
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0046	0.0384	0.2389
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0153	0.1607	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0026	0.0152	0.3277
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0034	0.0244	0.6354
Echinococcus multilocularis	expressed conserved protein	0.0101	0.1012	0.088
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0019	0.0077	0.0045
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0039	0.0306	0.1903
Brugia malayi	Intermediate filament tail domain containing protein	0.0025	0.0145	0.0903
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0087	0.0852	0.0964
Mycobacterium tuberculosis	Conserved protein	0.0039	0.0306	0.0903
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0152	0.0945
Plasmodium vivax	kinesin-5	0.0032	0.0224	0.6415
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0039	0.0306	1
Schistosoma mansoni	alpha glucosidase	0.0034	0.0244	0.0135
Leishmania major	4-coumarate:coa ligase-like protein	0.0026	0.0152	0.4968
Trichomonas vaginalis	alpha-glucosidase, putative	0.0034	0.0244	0.6354
Onchocerca volvulus		0.0088	0.0868	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0034	0.0244	0.6354
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0306	0.1903
Onchocerca volvulus		0.0054	0.0474	0.546
Mycobacterium tuberculosis	Conserved protein	0.0039	0.0306	0.0903
Mycobacterium ulcerans	beta-lactamase	0.0039	0.0306	1
Mycobacterium tuberculosis	Probable esterase LipL	0.0039	0.0306	0.0903
Mycobacterium ulcerans	lipase LipD	0.0039	0.0306	1
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0034	0.0244	0.6354
Onchocerca volvulus		0.0025	0.0145	0.1672
Plasmodium falciparum	kinesin-5	0.0032	0.0224	1
Leishmania major	hypothetical protein, conserved	0.0039	0.0306	1
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0034	0.0244	0.2244
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0087	0.0852	0.0964
Mycobacterium ulcerans	hypothetical protein	0.0026	0.0152	0.3277
Giardia lamblia	Kinesin-5	0.0032	0.0224	0.5
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0251	0.2733	1
Onchocerca volvulus		0.0026	0.0152	0.1749
Entamoeba histolytica	acyl-coA synthetase, putative	0.0026	0.0152	0.1397
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0034	0.0244	0.2244
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0306	0.1903
Trichomonas vaginalis	D-aminoacylase, putative	0.0039	0.0306	0.7964
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0306	0.1903
Schistosoma mansoni	hypothetical protein	0.0044	0.0365	0.0299
Trichomonas vaginalis	D-aminoacylase, putative	0.0039	0.0306	0.7964
Echinococcus multilocularis	Niemann Pick C1 protein	0.0107	0.1087	0.0956
Echinococcus multilocularis	protein patched	0.0046	0.0384	0.0242
Onchocerca volvulus		0.0039	0.0306	0.3521
Echinococcus multilocularis	sterol regulatory element binding protein	0.0046	0.0384	0.0242
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0077	0.0479
Loa Loa (eye worm)	MH2 domain-containing protein	0.0112	0.1139	0.7087
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0152	0.0945
Trichomonas vaginalis	penicillin-binding protein, putative	0.0039	0.0306	0.7964
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0152	0.0945
Echinococcus granulosus	microtubule associated protein 2	0.0665	0.7478	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0087	0.0852	0.5305
Onchocerca volvulus		0.0039	0.0306	0.3521
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0474	0.295
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0109	0.1106	0.131
Brugia malayi	MH2 domain containing protein	0.0112	0.1139	0.7087
Leishmania major	4-coumarate:coa ligase-like protein	0.0026	0.0152	0.4968
Brugia malayi	beta-lactamase family protein	0.0039	0.0306	0.1903
Onchocerca volvulus		0.0025	0.0145	0.1672
Loa Loa (eye worm)	transcription factor SMAD2	0.0112	0.1139	0.7087
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0384	0.2389
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0039	0.0306	0.1903
Loa Loa (eye worm)	kinesin-like protein KLP2	0.0032	0.0224	0.1392
Leishmania major	4-coumarate:coa ligase-like protein	0.0026	0.0152	0.4968
Echinococcus granulosus	expressed conserved protein	0.0101	0.1012	0.1182
Echinococcus multilocularis	Niemann Pick C1 protein	0.0154	0.1616	0.1492
Schistosoma mansoni	alpha-glucosidase	0.0132	0.1363	0.166
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0077	0.0479
Schistosoma mansoni	patched 1	0.0046	0.0384	0.0325
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0025	0.0145	0.0903
Brugia malayi	intermediate filament protein	0.0025	0.0145	0.0903
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0107	0.1087	1
Mycobacterium leprae	Probable lipase LipE	0.0039	0.0306	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0034	0.0244	0.6354
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0014	0.0011	0.0066
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0034	0.0244	0.1518
Echinococcus granulosus	kinesin family 1	0.0247	0.2691	0.3472
Schistosoma mansoni	microtubule-associated protein tau	0.0665	0.7478	1
Echinococcus granulosus	tumor protein p63	0.0369	0.4082	0.5369
Loa Loa (eye worm)	beta-lactamase	0.0039	0.0306	0.1903
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0077	0.0479
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0026	0.0152	0.0326
Echinococcus granulosus	neutral alpha glucosidase AB	0.0034	0.0244	0.0135
Trichomonas vaginalis	alpha-glucosidase, putative	0.0034	0.0244	0.6354
Brugia malayi	Kinesin motor domain containing protein	0.0032	0.0224	0.1392
Schistosoma mansoni	hypothetical protein	0.0215	0.2323	0.297
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0039	0.0306	0.0903
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0077	0.0479
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0153	0.1607	0.1483
Echinococcus granulosus	sterol regulatory element binding protein	0.0046	0.0384	0.0325
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0087	0.0852	0.0718
Echinococcus multilocularis	tumor protein p63	0.0369	0.4082	0.3995
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.0306	1
Mycobacterium tuberculosis	Probable lipase LipE	0.0039	0.0306	0.0903
Trichomonas vaginalis	penicillin-binding protein, putative	0.0039	0.0306	0.7964
Trichomonas vaginalis	esterase, putative	0.0039	0.0306	0.7964
Loa Loa (eye worm)	intermediate filament protein	0.0025	0.0145	0.0903
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0077	0.0479
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0087	0.0852	0.0964
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0039	0.0306	0.0219
Echinococcus multilocularis	microtubule associated protein 2	0.0665	0.7478	0.7441
Brugia malayi	Niemann-Pick C1 protein precursor	0.0107	0.1087	0.6766
Brugia malayi	beta-lactamase	0.0039	0.0306	0.1903
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0087	0.0852	0.0964
Echinococcus multilocularis	protein dispatched 1	0.0053	0.0459	0.0318

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.98 uM	Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay	ChEMBL.	21899292
IC50 (functional)	= 3.69 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: CHEMBL1829416

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 1108718