TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 504.601 | Formula: C27H28N4O4S
H donors: 1 H acceptors: 2 LogP: 3.73 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: NCCCN(C(c1nc2ccsc2c(=O)n1Cc1ccccc1)CC)C(=O)c1ccc2c(c1)OCO2
InChi: 1S/C27H28N4O4S/c1-2-21(30(13-6-12-28)26(32)19-9-10-22-23(15-19)35-17-34-22)25-29-20-11-14-36-24(20)27(33)31(25)16-18-7-4-3-5-8-18/h3-5,7-11,14-15,21H,2,6,12-13,16-17,28H2,1H3
InChiKey: PVOOZLNTUSMLCB-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 berghei	kinesin-5, 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
Echinococcus multilocularis	kinesin family 1	Get druggable targets OG5_128460	All targets in OG5_128460
Neospora caninum	hypothetical 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
Plasmodium knowlesi	kinesin-5, 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
Loa Loa (eye worm)	kinesin-like protein KLP2	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
Plasmodium falciparum	kinesin-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
Brugia malayi	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
Toxoplasma gondii	kinesin motor domain-containing protein	Get druggable targets OG5_128460	All targets in OG5_128460
Giardia lamblia	Kinesin-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

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	hypothetical protein	0.005	0.0224	0.036
Brugia malayi	beta-lactamase family protein	0.0076	0.0551	0.1208
Echinococcus multilocularis	geminin	0.0525	0.6216	0.6133
Echinococcus granulosus	expressed protein	0.0148	0.1457	0.207
Trichomonas vaginalis	penicillin-binding protein, putative	0.0076	0.0551	0.5
Echinococcus granulosus	kinesin family 1	0.0247	0.2713	0.4164
Trichomonas vaginalis	D-aminoacylase, putative	0.0076	0.0551	0.5
Echinococcus granulosus	beta LACTamase domain containing family member	0.0076	0.0551	0.056
Toxoplasma gondii	mitochondrial import inner membrane translocase subunit TIM10, putative	0.0148	0.1457	0.8672
Loa Loa (eye worm)	hypothetical protein	0.005	0.0224	0.049
Schistosoma mansoni	hypothetical protein	0.0108	0.0953	0.1534
Brugia malayi	hypothetical protein	0.0149	0.1478	0.3238
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0049	0.0215	0.0471
Schistosoma mansoni	hypothetical protein	0.0075	0.0544	0.0875
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0215	0.0346
Schistosoma mansoni	transcription factor LCR-F1	0.0075	0.0544	0.0875
Mycobacterium ulcerans	beta-lactamase	0.0076	0.0551	0.5
Schistosoma mansoni	mitochondrial import inner membrane translocase subunit tim10	0.0148	0.1457	0.2344
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.005	0.0224	0.0015
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0158	0.1582	0.3467
Brugia malayi	Latrophilin receptor protein 2	0.005	0.0224	0.049
Schistosoma mansoni	hypothetical protein	0.005	0.0224	0.036
Echinococcus multilocularis	kinesin family 1	0.0247	0.2713	0.2553
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0076	0.0551	0.0887
Mycobacterium leprae	conserved hypothetical protein	0.0076	0.0551	0.5
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0551	0.1208
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0551	0.1208
Plasmodium vivax	mitochondrial import inner membrane translocase subunit TIM23, putative	0.0165	0.168	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0215	0.0346
Schistosoma mansoni	tar DNA-binding protein	0.0394	0.4564	0.7343
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0075	0.0544	0.0549
Mycobacterium ulcerans	lipase LipD	0.0076	0.0551	0.5
Giardia lamblia	Kinesin-5	0.0032	0	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0049	0.0215	0.0471
Entamoeba histolytica	hypothetical protein	0.0075	0.0544	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0158	0.1582	0.3467
Toxoplasma gondii	TIM10 family protein, putative	0.0148	0.1457	0.8672
Echinococcus granulosus	geminin	0.0525	0.6216	1
Echinococcus multilocularis	tar DNA binding protein	0.0394	0.4564	0.4445
Entamoeba histolytica	hypothetical protein	0.0075	0.0544	1
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0551	0.1208
Mycobacterium ulcerans	esterase/lipase LipP	0.0076	0.0551	0.5
Plasmodium vivax	mitochondrial import inner membrane translocase subunit TIM10, putative	0.0148	0.1457	0.8672
Trypanosoma cruzi	hypothetical protein, conserved	0.0076	0.0551	0.5
Toxoplasma gondii	ABC1 family protein	0.0076	0.0551	0.3281
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.005	0.0224	0.0009
Brugia malayi	Mitochondrial import inner membrane translocase subunit Tim17 family protein	0.0165	0.168	0.3681
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0551	0.1208
Loa Loa (eye worm)	transport to inner mitochondrial membrane family member	0.0148	0.1457	0.3192
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.005	0.0224	0.0009
Echinococcus granulosus	GPCR family 2	0.005	0.0224	0.0015
Trichomonas vaginalis	D-aminoacylase, putative	0.0076	0.0551	0.5
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.005	0.0224	0.0015
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0075	0.0544	0.0337
Loa Loa (eye worm)	beta-lactamase	0.0076	0.0551	0.1208
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0076	0.0551	0.5
Echinococcus multilocularis	expressed protein	0.0148	0.1457	0.1269
Schistosoma mansoni	hypothetical protein	0.0525	0.6216	1
Brugia malayi	RNA recognition motif domain containing protein	0.0394	0.4564	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0076	0.0551	0.0344
Brugia malayi	beta-lactamase family protein	0.0076	0.0551	0.1208
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0551	0.1208
Loa Loa (eye worm)	latrophilin receptor protein 2	0.005	0.0224	0.049
Brugia malayi	Mitochondrial import inner membrane translocase subunit TIM10	0.0148	0.1457	0.3192
Plasmodium vivax	hypothetical protein, conserved	0.0076	0.0551	0.3281
Echinococcus multilocularis	mitochondrial import inner membrane translocase subunit TIM23, putative	0.0165	0.168	0.1497
Schistosoma mansoni	tar DNA-binding protein	0.0394	0.4564	0.7343
Brugia malayi	RNA binding protein	0.0394	0.4564	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0076	0.0551	0.1208
Trypanosoma brucei	hypothetical protein, conserved	0.0076	0.0551	0.5
Mycobacterium ulcerans	hypothetical protein	0.0076	0.0551	0.5
Onchocerca volvulus		0.0076	0.0551	0.5
Trichomonas vaginalis	esterase, putative	0.0076	0.0551	0.5
Brugia malayi	Mitochondrial import inner membrane translocase subunit Tim17 family protein	0.0165	0.168	0.3681
Brugia malayi	latrophilin 2 splice variant baaae	0.0108	0.0953	0.2089
Schistosoma mansoni	hypothetical protein	0.005	0.0224	0.036
Brugia malayi	TAR-binding protein	0.0394	0.4564	1
Plasmodium falciparum	mitochondrial import inner membrane translocase subunit TIM10, putative	0.0148	0.1457	0.8672
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0158	0.1582	0.3467
Brugia malayi	hypothetical protein	0.0149	0.1478	0.3238
Schistosoma mansoni	tar DNA-binding protein	0.0394	0.4564	0.7343
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0485	0.5705	1
Loa Loa (eye worm)	hypothetical protein	0.0165	0.168	0.3681
Leishmania major	hypothetical protein, conserved	0.0076	0.0551	0.5
Plasmodium falciparum	mitochondrial import inner membrane translocase subunit TIM23, putative	0.0165	0.168	1
Schistosoma mansoni	tar DNA-binding protein	0.0394	0.4564	0.7343
Loa Loa (eye worm)	hypothetical protein	0.0158	0.1582	0.3467
Trypanosoma cruzi	hypothetical protein, conserved	0.0076	0.0551	0.5
Entamoeba histolytica	hypothetical protein	0.0075	0.0544	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0215	0.0346
Brugia malayi	hypothetical protein	0.0075	0.0544	0.1192
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0551	0.1208
Loa Loa (eye worm)	hypothetical protein	0.0108	0.0953	0.2089
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.005	0.0224	0.049
Echinococcus multilocularis	GPCR, family 2	0.005	0.0224	0.0009
Loa Loa (eye worm)	TAR-binding protein	0.0394	0.4564	1
Schistosoma mansoni	hypothetical protein	0.0525	0.6216	1
Onchocerca volvulus		0.0076	0.0551	0.5
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0394	0.4564	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0076	0.0551	0.5
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0076	0.0551	0.1208
Entamoeba histolytica	hypothetical protein	0.0075	0.0544	1
Brugia malayi	beta-lactamase	0.0076	0.0551	0.1208
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0076	0.0551	0.0887
Echinococcus granulosus	tar DNA binding protein	0.0394	0.4564	0.7247
Onchocerca volvulus		0.0076	0.0551	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0076	0.0551	0.5
Brugia malayi	Mitochondrial import inner membrane translocase subunit Tim17 family protein	0.0165	0.168	0.3681
Toxoplasma gondii	mitochondrial inner membrane translocase subunit TIM17, putative	0.0165	0.168	1
Schistosoma mansoni	tar DNA-binding protein	0.0394	0.4564	0.7343
Schistosoma mansoni	hypothetical protein	0.0165	0.168	0.2703
Loa Loa (eye worm)	RNA binding protein	0.0394	0.4564	1
Mycobacterium leprae	Probable lipase LipE	0.0076	0.0551	0.5
Schistosoma mansoni	hypothetical protein	0.005	0.0224	0.036
Schistosoma mansoni	hypothetical protein	0.0215	0.2308	0.3714

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.15 uM	Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay	ChEMBL.	21899292
IC50 (functional)	= 0.26 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: CHEMBL1829421

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 1111368