TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 379.472 | Formula: C22H21NO3S
H donors: 3 H acceptors: 3 LogP: 1.6 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: Oc1cccc(c1)C(c1ccccc1)(c1ccccc1)SC[C@@H](C(=O)O)N
InChi: 1S/C22H21NO3S/c23-20(21(25)26)15-27-22(16-8-3-1-4-9-16,17-10-5-2-6-11-17)18-12-7-13-19(24)14-18/h1-14,20,24H,15,23H2,(H,25,26)/t20-/m0/s1
InChiKey: YRZUVFQUSAVADR-FQEVSTJZSA-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
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
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
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
Echinococcus multilocularis	kinesin family 1	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
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
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

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
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0014	0.0059	0.0304
Onchocerca volvulus		0.0028	0.0227	0.1238
Trichomonas vaginalis	alpha-glucosidase, putative	0.0038	0.0341	1
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.002	0.0125	0.2354
Schistosoma mansoni	lamin	0.0028	0.0227	0.0231
Loa Loa (eye worm)	cytochrome P450 family protein	0.0024	0.0176	0.0911
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0012	0.0032	0.0036
Giardia lamblia	Kinesin-5	0.0032	0.0271	1
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0024	0.0176	1
Brugia malayi	hypothetical protein	0.0129	0.1418	0.7378
Echinococcus granulosus	kinesin family 1	0.0247	0.2821	0.332
Loa Loa (eye worm)	CYP4Cod1	0.0024	0.0176	0.0911
Loa Loa (eye worm)	kinesin-like protein KLP2	0.0032	0.0271	0.1406
Echinococcus granulosus	cpg binding protein	0.0032	0.0269	0.0315
Echinococcus multilocularis	musashi	0.0028	0.0227	0.0225
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0205	0.106
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0038	0.0341	1
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.002	0.0125	1
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0059	0.0297
Onchocerca volvulus		0.0028	0.0227	0.1238
Schistosoma mansoni	kinesin eg-5	0.0032	0.0271	0.0283
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0012	0.0032	0.003
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.002	0.0125	0.5
Schistosoma mansoni	alpha glucosidase	0.0038	0.0341	0.0366
Schistosoma mansoni	alpha-glucosidase	0.0148	0.1639	0.1899
Schistosoma mansoni	hypothetical protein	0.0015	0.0067	0.0042
Schistosoma mansoni	cpg binding protein	0.0032	0.0269	0.0281
Trichomonas vaginalis	ap endonuclease, putative	0.002	0.0125	0.2354
Trichomonas vaginalis	alpha-glucosidase, putative	0.0038	0.0341	1
Trypanosoma cruzi	cytochrome P450, putative	0.0024	0.0176	0.4166
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0014	0.0053	0.0051
Toxoplasma gondii	exonuclease III APE	0.002	0.0125	0.1155
Echinococcus granulosus	lamin	0.0028	0.0227	0.0265
Echinococcus multilocularis	lamin	0.0028	0.0227	0.0225
Brugia malayi	cytoplasmic intermediate filament protein	0.0015	0.0071	0.0368
Echinococcus granulosus	cytochrome P450 2K1	0.0015	0.0067	0.0077
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0047	0.0236
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.002	0.0125	0.0146
Plasmodium vivax	kinesin-5	0.0032	0.0271	1
Brugia malayi	intermediate filament protein	0.0028	0.0227	0.118
Loa Loa (eye worm)	cytochrome P450 family protein	0.0055	0.0543	0.282
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0172	0.1922	0.1921
Trypanosoma brucei	cytochrome P450, putative	0.0024	0.0176	0.4166
Leishmania major	cytochrome p450-like protein	0.0024	0.0176	0.4166
Brugia malayi	cytochrome P450	0.0015	0.0067	0.0349
Trichomonas vaginalis	ap endonuclease, putative	0.002	0.0125	0.2354
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0038	0.0341	0.034
Onchocerca volvulus		0.003	0.0249	0.1399
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0205	0.5456
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0172	0.1922	0.1921
Loa Loa (eye worm)	cytochrome P450 family protein	0.0024	0.0176	0.0911
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0205	0.5175
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.002	0.0125	0.2354
Toxoplasma gondii	LsmAD domain-containing protein	0.0027	0.0205	0.2745
Brugia malayi	Cytochrome P450 family protein	0.0024	0.0176	0.0918
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0038	0.0341	0.5465
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0172	0.1922	1
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0015	0.0067	0.0304
Treponema pallidum	exodeoxyribonuclease (exoA)	0.002	0.0125	0.5
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0015	0.0071	0.0361
Echinococcus granulosus	lysosomal alpha glucosidase	0.0172	0.1922	0.2261
Echinococcus multilocularis		0.0015	0.0067	0.0066
Schistosoma mansoni	ap endonuclease	0.002	0.0125	0.0111
Schistosoma mansoni	cpg binding protein	0.0032	0.0269	0.0281
Leishmania major	hypothetical protein, conserved	0.0027	0.0205	0.5175
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.0341	1
Schistosoma mansoni	lamin	0.0028	0.0227	0.0231
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0038	0.0341	1
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0047	0.0236
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.002	0.0125	0.0644
Mycobacterium leprae	Conserved hypothetical protein	0.0015	0.0067	0.5
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0015	0.0067	0.0304
Brugia malayi	Intermediate filament tail domain containing protein	0.0028	0.0227	0.118
Echinococcus multilocularis	cpg binding protein	0.0032	0.0269	0.0268
Loa Loa (eye worm)	hypothetical protein	0.0129	0.1418	0.7376
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0205	0.5175
Onchocerca volvulus	Huntingtin homolog	0.0129	0.1418	1
Leishmania major	lanosterol 14-alpha-demethylase, putative	0.0015	0.0067	0.0304
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0172	0.1922	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0038	0.0341	1
Trypanosoma cruzi	cytochrome P450, putative	0.0024	0.0176	0.4166
Entamoeba histolytica	kinesin, putative	0.0032	0.0271	0.7525
Brugia malayi	Cytochrome P450 family protein	0.0055	0.0543	0.2825
Loa Loa (eye worm)	cytochrome P450	0.0015	0.0067	0.0342
Schistosoma mansoni	ap endonuclease	0.002	0.0125	0.0111
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.002	0.0125	0.0124
Schistosoma mansoni	microtubule-associated protein tau	0.0727	0.8494	1
Echinococcus multilocularis	kinesin family 1	0.0247	0.2821	0.282
Echinococcus granulosus	dnaJ subfamily B	0.0431	0.499	0.5874
Brugia malayi	CXXC zinc finger family protein	0.003	0.0249	0.1294
Schistosoma mansoni	alpha-glucosidase	0.0148	0.1639	0.1899
Leishmania major	cytochrome p450-like protein	0.0015	0.0067	0.0304
Brugia malayi	hypothetical protein	0.0017	0.0094	0.0487
Schistosoma mansoni	hypothetical protein	0.0215	0.244	0.2847
Brugia malayi	exodeoxyribonuclease III family protein	0.002	0.0125	0.0651
Loa Loa (eye worm)	CXXC zinc finger family protein	0.003	0.0249	0.1288
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.002	0.0125	0.5309
Trichomonas vaginalis	alpha-glucosidase, putative	0.0038	0.0341	1
Echinococcus multilocularis	dnaJ subfamily B	0.0431	0.499	0.4989
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0038	0.0341	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0205	0.5456
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.0341	1
Plasmodium vivax	ataxin-2 like protein, putative	0.0027	0.0205	0.5456
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0057	0.0569	1
Echinococcus granulosus	microtubule associated protein 2	0.0727	0.8494	1
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0038	0.0341	0.177
Toxoplasma gondii	kinesin motor domain-containing protein	0.0032	0.0271	0.4069
Trypanosoma brucei	PAB1-binding protein , putative	0.0027	0.0205	0.5175
Echinococcus granulosus	neutral alpha glucosidase AB	0.0038	0.0341	0.04
Leishmania major	alpha glucosidase II subunit, putative	0.0038	0.0341	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.002	0.0125	0.2354
Brugia malayi	hypothetical protein	0.0027	0.0205	0.1066
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.002	0.0125	0.2354
Brugia malayi	Cytochrome P450 family protein	0.0024	0.0176	0.0918
Echinococcus granulosus	lamin dm0	0.0028	0.0227	0.0265
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0038	0.0341	1
Schistosoma mansoni	cytochrome P450	0.0015	0.0067	0.0042
Schistosoma mansoni	intermediate filament proteins	0.0028	0.0227	0.0231
Echinococcus multilocularis	lamin dm0	0.0028	0.0227	0.0225
Trypanosoma brucei	Lanosterol 14-alpha demethylase	0.0015	0.0067	0.0304
Trypanosoma brucei	glucosidase, putative	0.0038	0.0341	1
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.002	0.0125	0.2354
Mycobacterium leprae	putative cytochrome p450	0.0015	0.0067	0.5
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0053	0.0268
Trypanosoma cruzi	cytochrome p450-like protein, putative	0.0015	0.0067	0.0304
Leishmania major	cytochrome p450-like protein	0.0015	0.0067	0.0304
Schistosoma mansoni	hypothetical protein	0.0431	0.499	0.5859
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.0227	0.1174
Schistosoma mansoni	cpg binding protein	0.003	0.0249	0.0257
Brugia malayi	Kinesin motor domain containing protein	0.0032	0.0271	0.1412
Brugia malayi	Cytochrome P450 family protein	0.0015	0.0067	0.0349
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0221	0.1142
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0227	0.1174
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0038	0.0341	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0064	0.065	0.0731
Onchocerca volvulus	Huntingtin homolog	0.0129	0.1418	1
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0038	0.0341	0.1776
Echinococcus granulosus	intermediate filament protein	0.0028	0.0227	0.0265
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.0227	0.1174
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0038	0.0341	1
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0014	0.0053	0.0061
Loa Loa (eye worm)	hypothetical protein	0.0129	0.1418	0.7376
Onchocerca volvulus		0.0099	0.1065	0.7407
Trichomonas vaginalis	alpha-glucosidase, putative	0.0038	0.0341	1
Plasmodium falciparum	kinesin-5	0.0032	0.0271	1
Echinococcus multilocularis	microtubule associated protein 2	0.0727	0.8494	0.8494

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	= 2559 nM	Antiproliferative activity against human K562 cells after 72 hrs by Alamar blue assay	ChEMBL.	22248262
Ki (binding)	= 48.8 nM	Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction in basal ATPase activity by pyruvate kinase/lactate dehydrogenase-linked assay	ChEMBL.	22248262

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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: CHEMBL2023004

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 1638110