TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 509.063 | Formula: C27H29ClN4O2S
H donors: 1 H acceptors: 2 LogP: 5.24 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: NCCCN(C(c1nc2sc(cc2c(=O)n1Cc1ccccc1)Cl)CC)C(=O)c1ccc(cc1)C
InChi: 1S/C27H29ClN4O2S/c1-3-22(31(15-7-14-29)26(33)20-12-10-18(2)11-13-20)24-30-25-21(16-23(28)35-25)27(34)32(24)17-19-8-5-4-6-9-19/h4-6,8-13,16,22H,3,7,14-15,17,29H2,1-2H3
InChiKey: MZKDGAGNFUCKHV-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
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 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
Echinococcus granulosus	kinesin family 1	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
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
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
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
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
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

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
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0074	0.0342
Plasmodium vivax	kinesin-5	0.0032	0.0598	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0106	0.2177	1
Trichomonas vaginalis	helicase, putative	0.0008	0.0074	0.0342
Loa Loa (eye worm)	kinesin-like protein KLP2	0.0032	0.0598	0.0854
Trypanosoma cruzi	polo-like protein kinase, putative	0.0106	0.2177	0.5
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0106	0.2177	1
Schistosoma mansoni	cpg binding protein	0.0035	0.0662	0.0648
Schistosoma mansoni	hypothetical protein	0.0474	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0074	0.0342
Schistosoma mansoni	serine/threonine protein kinase	0.0106	0.2177	0.2165
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0106	0.2177	0.2106
Trichomonas vaginalis	CAMK family protein kinase	0.0106	0.2177	1
Schistosoma mansoni	cpg binding protein	0.0033	0.0622	0.0608
Echinococcus multilocularis	cpg binding protein	0.0035	0.0662	0.0578
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0074	0.0342
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0074	0.0342
Echinococcus multilocularis	survival motor neuron protein 1	0.0266	0.5579	0.5539
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0074	0.0342
Trichomonas vaginalis	CAMK family protein kinase	0.0106	0.2177	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0074	0.0342
Schistosoma mansoni	cpg binding protein	0.0035	0.0662	0.0648
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0074	0.0342
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0074	0.0342
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0074	0.0342
Onchocerca volvulus		0.0054	0.1069	0.2877
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0106	0.2177	1
Trypanosoma brucei	polo-like protein kinase	0.0106	0.2177	0.5
Giardia lamblia	Kinase, PLK	0.0106	0.2177	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0074	0.0342
Schistosoma mansoni	kinase	0.0054	0.1064	0.105
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0063	0.1256	1
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0033	0.0622	0.0898
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0074	0.0342
Brugia malayi	Kinesin motor domain containing protein	0.0032	0.0598	0.0858
Trichomonas vaginalis	CAMK family protein kinase	0.0053	0.1034	0.4751
Echinococcus granulosus	survival motor neuron protein 1	0.0266	0.5579	0.5539
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0074	0.0342
Trichomonas vaginalis	CAMK family protein kinase	0.0053	0.1034	0.4751
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0054	0.1069	0.1724
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0074	0.0342
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0074	0.0342
Brugia malayi	CXXC zinc finger family protein	0.0033	0.0622	0.0903
Brugia malayi	hypothetical protein	0.0266	0.5579	1
Schistosoma mansoni	survival motor neuron protein	0.0054	0.1069	0.1056
Brugia malayi	serine/threonine-protein kinase plk-2	0.0106	0.2177	0.3756
Loa Loa (eye worm)	hypothetical protein	0.0266	0.5579	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0074	0.0342
Echinococcus multilocularis	kinesin family 1	0.0247	0.518	0.5136
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0008	0.009	0.0074
Echinococcus multilocularis	dnaJ subfamily B	0.0474	1	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.001	0.0133	0.0044
Schistosoma mansoni	hypothetical protein	0.0215	0.4496	0.4487
Trichomonas vaginalis	CAMK family protein kinase	0.0106	0.2177	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0071	0.1416	0.1403
Trichomonas vaginalis	CAMK family protein kinase	0.0106	0.2177	1
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0106	0.2177	0.5
Echinococcus granulosus	kinesin family 1	0.0247	0.518	0.5136
Trichomonas vaginalis	CAMK family protein kinase	0.0106	0.2177	1
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.001	0.0133	0.0044
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0074	0.0342
Schistosoma mansoni	hypothetical protein	0.0054	0.1069	0.1056
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0074	0.0342
Schistosoma mansoni	kinesin eg-5	0.0032	0.0598	0.0583
Echinococcus granulosus	cpg binding protein	0.0035	0.0662	0.0578
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0106	0.2177	0.3753
Plasmodium falciparum	kinesin-5	0.0032	0.0598	0.5
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0106	0.2177	0.2106
Trypanosoma cruzi	polo-like protein kinase, putative	0.0106	0.2177	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0106	0.2177	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.085 uM	Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay	ChEMBL.	21899292
IC50 (functional)	= 0.464 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: CHEMBL1829426

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 1111428