TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 504.644 | Formula: C28H32N4O3S
H donors: 1 H acceptors: 2 LogP: 4.25 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: NCCCN(C(c1nc2ccsc2c(=O)n1Cc1ccc(cc1)OC)CC)C(=O)c1ccc(cc1)C
InChi: 1S/C28H32N4O3S/c1-4-24(31(16-5-15-29)27(33)21-10-6-19(2)7-11-21)26-30-23-14-17-36-25(23)28(34)32(26)18-20-8-12-22(35-3)13-9-20/h6-14,17,24H,4-5,15-16,18,29H2,1-3H3
InChiKey: GNDFIBDHVNBRDL-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
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
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
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
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
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
Neospora caninum	hypothetical 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
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

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
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0111	0.2626	1
Entamoeba histolytica	hypothetical protein	0.0036	0.0295	1
Echinococcus multilocularis	kinesin family 1	0.0247	0.6872	0.6868
Brugia malayi	beta-lactamase family protein	0.0042	0.0472	0.066
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0295	0.028
Schistosoma mansoni	hypothetical protein	0.0348	1	1
Loa Loa (eye worm)	hypothetical protein	0.025	0.6936	1
Loa Loa (eye worm)	glutathione reductase	0.0044	0.0538	0.0775
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0266	0.7447	1
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.01	0.228	0.2592
Schistosoma mansoni	chromobox protein	0.007	0.1342	0.1328
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0042	0.0472	0.0681
Echinococcus multilocularis	geminin	0.0348	1	1
Echinococcus granulosus	tar DNA binding protein	0.0063	0.1145	0.1132
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0051	0.076	0.1076
Mycobacterium ulcerans	hypothetical protein	0.0042	0.0472	0.5
Brugia malayi	Ets-domain containing protein	0.0072	0.1427	0.204
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0044	0.0556	0.0541
Echinococcus granulosus	beta LACTamase domain containing family member	0.0042	0.0472	0.0457
Echinococcus multilocularis	survival motor neuron protein 1	0.025	0.6936	0.6931
Schistosoma mansoni	chromobox protein	0.007	0.1342	0.1328
Loa Loa (eye worm)	RNA binding protein	0.0063	0.1145	0.1651
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0042	0.0472	0.0457
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0111	0.2626	0.3088
Brugia malayi	Ets-domain containing protein	0.0072	0.1427	0.204
Echinococcus granulosus	kinesin family 1	0.0247	0.6872	0.6868
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.0015	0.0022
Brugia malayi	RNA binding protein	0.0063	0.1145	0.1633
Onchocerca volvulus		0.0042	0.0472	0.6132
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.01	0.228	0.8393
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0042	0.0483	0.6278
Loa Loa (eye worm)	kinesin-like protein KLP2	0.0032	0.0177	0.0256
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0295	0.028
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0472	0.3336
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1145	0.1132
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.01	0.228	0.2592
Trypanosoma brucei	trypanothione reductase	0.0044	0.0538	1
Brugia malayi	glutathione reductase	0.0044	0.0538	0.0755
Schistosoma mansoni	hypothetical protein	0.0051	0.076	0.0746
Entamoeba histolytica	hypothetical protein	0.0036	0.0295	1
Toxoplasma gondii	thioredoxin reductase	0.0044	0.0538	1
Schistosoma mansoni	kinesin eg-5	0.0032	0.0177	0.0162
Brugia malayi	hypothetical protein	0.025	0.6936	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0044	0.0538	1
Trichomonas vaginalis	chromobox protein, putative	0.007	0.1342	1
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.01	0.228	0.2592
Mycobacterium tuberculosis	Probable dehydrogenase	0.01	0.228	0.2592
Echinococcus multilocularis	tar DNA binding protein	0.0063	0.1145	0.1132
Schistosoma mansoni	survival motor neuron protein	0.0051	0.076	0.0746
Schistosoma mansoni	hypothetical protein	0.0348	1	1
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0044	0.0538	0.0094
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.01	0.228	0.2592
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1145	0.1132
Mycobacterium tuberculosis	Probable reductase	0.01	0.228	0.2592
Loa Loa (eye worm)	TAR-binding protein	0.0063	0.1145	0.1651
Brugia malayi	Thioredoxin reductase	0.0044	0.0538	0.0755
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0472	0.3336
Onchocerca volvulus		0.0042	0.0472	0.6132
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0063	0.1145	0.1651
Schistosoma mansoni	gabp alpha	0.0072	0.1427	0.1414
Schistosoma mansoni	hypothetical protein	0.0036	0.0295	0.028
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0042	0.0472	0.5
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0295	0.028
Echinococcus granulosus	chromobox protein 1	0.007	0.1342	0.1328
Loa Loa (eye worm)	beta-lactamase	0.0042	0.0472	0.0681
Entamoeba histolytica	hypothetical protein	0.0036	0.0295	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.0015	0.0022
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0472	0.0681
Plasmodium falciparum	thioredoxin reductase	0.0044	0.0538	1
Brugia malayi	hypothetical protein	0.0036	0.0295	0.0404
Trichomonas vaginalis	esterase, putative	0.0042	0.0472	0.3336
Echinococcus multilocularis	GA binding protein alpha chain	0.0072	0.1427	0.1414
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0111	0.2626	0.3088
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.0391	0.2714
Brugia malayi	TAR-binding protein	0.0063	0.1145	0.1633
Echinococcus granulosus	thioredoxin glutathione reductase	0.0044	0.0556	0.0541
Loa Loa (eye worm)	hypothetical protein	0.0062	0.1101	0.1587
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0.0472	0.3336
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0472	0.0681
Plasmodium falciparum	glutathione reductase	0.0044	0.0538	1
Onchocerca volvulus		0.0031	0.0129	0.1522
Echinococcus granulosus	chromobox protein 1	0.007	0.1342	0.1328
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0472	0.0681
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0472	0.0681
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0472	0.0681
Trichomonas vaginalis	chromobox protein, putative	0.0042	0.0483	0.3419
Plasmodium vivax	thioredoxin reductase, putative	0.0044	0.0538	1
Trichomonas vaginalis	chromobox protein, putative	0.007	0.1342	1
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1145	0.1132
Leishmania major	trypanothione reductase	0.0044	0.0538	1
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1145	0.1132
Mycobacterium ulcerans	lipase LipD	0.0042	0.0472	0.5
Echinococcus multilocularis	chromobox protein 1	0.007	0.1342	0.1328
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0042	0.0472	0.066
Brugia malayi	RNA recognition motif domain containing protein	0.0063	0.1145	0.1633
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0472	0.0457
Mycobacterium tuberculosis	Probable oxidoreductase	0.0111	0.2626	0.3088
Echinococcus granulosus	survival motor neuron protein 1	0.025	0.6936	0.6931
Plasmodium vivax	hypothetical protein, conserved	0.0042	0.0472	0.818
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0.0472	0.3336
Brugia malayi	Heterochromatin protein 1	0.007	0.1342	0.1917
Brugia malayi	Fli-1 protein	0.022	0.6007	0.8658
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0129	0.0186
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0391	0.0563
Mycobacterium ulcerans	beta-lactamase	0.0042	0.0472	0.5
Brugia malayi	beta-lactamase	0.0042	0.0472	0.066
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1145	0.1132
Onchocerca volvulus		0.0042	0.0472	0.6132
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.0072	0.1427	0.2058
Loa Loa (eye worm)	heterochromatin protein 1	0.007	0.1342	0.1935
Trichomonas vaginalis	chromobox protein, putative	0.0042	0.0483	0.3419
Giardia lamblia	Kinesin-5	0.0032	0.0177	0.5
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0472	0.0681
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0015	0.0022
Loa Loa (eye worm)	fli-1 protein	0.022	0.6007	0.866
Entamoeba histolytica	hypothetical protein	0.0036	0.0295	1
Brugia malayi	chromobox protein homolog 3	0.0039	0.0391	0.0542
Onchocerca volvulus		0.0051	0.076	1
Plasmodium vivax	glutathione reductase, putative	0.0044	0.0538	1
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.0391	0.2714
Loa Loa (eye worm)	thioredoxin reductase	0.0044	0.0538	0.0775
Mycobacterium ulcerans	esterase/lipase LipP	0.0042	0.0472	0.5
Schistosoma mansoni	ets-related	0.022	0.6007	0.6
Toxoplasma gondii	ABC1 family protein	0.0042	0.0472	0.818
Brugia malayi	beta-lactamase family protein	0.0042	0.0472	0.066
Echinococcus granulosus	GA binding protein alpha chain	0.0072	0.1427	0.1414
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0472	0.3336
Schistosoma mansoni	hypothetical protein	0.0215	0.5873	0.5866
Brugia malayi	Kinesin motor domain containing protein	0.0032	0.0177	0.0234
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0472	0.0457
Echinococcus multilocularis	chromobox protein 1	0.007	0.1342	0.1328
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0039	0.0391	0.5041

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.16 uM	Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay	ChEMBL.	21899292
IC50 (functional)	= 0.79 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: CHEMBL1829251

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 1114822