TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 491.625 | Formula: C28H37N5O3
H donors: 3 H acceptors: 3 LogP: 2.56 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CC(=O)N[C@@H]1CN2[C@H](C1)CNc1cc(n3c(CCC2)c(C)c2c3CC(CC2=O)(C)C)ccc1C(=O)N
InChi: 1S/C28H37N5O3/c1-16-23-6-5-9-32-15-18(31-17(2)34)10-20(32)14-30-22-11-19(7-8-21(22)27(29)36)33(23)24-12-28(3,4)13-25(35)26(16)24/h7-8,11,18,20,30H,5-6,9-10,12-15H2,1-4H3,(H2,29,36)(H,31,34)/t18-,20+/m0/s1
InChiKey: HZDWFQUZDJXVGH-AZUAARDMSA-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	heat shock protein 90kDa alpha (cytosolic), class A member 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma cruzi	Heat shock protein 83, putative	Get druggable targets OG5_126623	All targets in OG5_126623
Candida albicans	heat shock protein	Get druggable targets OG5_126623	All targets in OG5_126623
Trichomonas vaginalis	heat shock protein, putative	Get druggable targets OG5_126623	All targets in OG5_126623
Echinococcus granulosus	endoplasmin	Get druggable targets OG5_126623	All targets in OG5_126623
Plasmodium vivax	heat shock protein 86, putative	Get druggable targets OG5_126623	All targets in OG5_126623
Plasmodium berghei	heat shock protein 90, putative	Get druggable targets OG5_126623	All targets in OG5_126623
Plasmodium knowlesi	endoplasmin, putative	Get druggable targets OG5_126623	All targets in OG5_126623
Mycobacterium tuberculosis	Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G)	Get druggable targets OG5_126623	All targets in OG5_126623
Trypanosoma brucei	heat shock protein, putative	Get druggable targets OG5_126623	All targets in OG5_126623
Leishmania major	heat shock protein 83-1	Get druggable targets OG5_126623	All targets in OG5_126623
Wolbachia endosymbiont of Brugia malayi	heat shock protein 90	Get druggable targets OG5_126623	All targets in OG5_126623
Plasmodium vivax	endoplasmin, putative	Get druggable targets OG5_126623	All targets in OG5_126623
Leishmania braziliensis	heat shock protein 83-1	Get druggable targets OG5_126623	All targets in OG5_126623
Echinococcus granulosus	heat shock protein	Get druggable targets OG5_126623	All targets in OG5_126623
Leishmania major	heat shock protein 83-1	Get druggable targets OG5_126623	All targets in OG5_126623
Plasmodium yoelii	putative heat shock protein 81-2	Get druggable targets OG5_126623	All targets in OG5_126623
Trypanosoma congolense	Heat shock protein 83, putative	Get druggable targets OG5_126623	All targets in OG5_126623
Leishmania major	heat shock protein 83-1	Get druggable targets OG5_126623	All targets in OG5_126623
Entamoeba histolytica	heat shock protein 90, putative	Get druggable targets OG5_126623	All targets in OG5_126623
Mycobacterium ulcerans	heat shock protein 90	Get druggable targets OG5_126623	All targets in OG5_126623
Trypanosoma cruzi	heat shock protein 90, putative	Get druggable targets OG5_126623	All targets in OG5_126623
Leishmania major	heat shock protein 83-1	Get druggable targets OG5_126623	All targets in OG5_126623
Babesia bovis	hsp90 protein	Get druggable targets OG5_126623	All targets in OG5_126623
Leishmania major	heat shock protein 83-1	Get druggable targets OG5_126623	All targets in OG5_126623
Leishmania mexicana	heat shock protein 83-1	Get druggable targets OG5_126623	All targets in OG5_126623
Trichomonas vaginalis	heat shock protein, putative	Get druggable targets OG5_126623	All targets in OG5_126623
Plasmodium yoelii	heat shock protein 90	Get druggable targets OG5_126623	All targets in OG5_126623
Schistosoma mansoni	endoplasmin	Get druggable targets OG5_126623	All targets in OG5_126623
Leishmania donovani	heat shock protein 90, putative	Get druggable targets OG5_126623	All targets in OG5_126623
Giardia lamblia	Grp94/Hsp90	Get druggable targets OG5_126623	All targets in OG5_126623
Leishmania major	heat shock protein 83-1	Get druggable targets OG5_126623	All targets in OG5_126623
Giardia lamblia	Heat shock protein HSP 90-alpha	Get druggable targets OG5_126623	All targets in OG5_126623
Trypanosoma cruzi	heat shock protein 90, putative	Get druggable targets OG5_126623	All targets in OG5_126623
Leishmania infantum	lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative	Get druggable targets OG5_126623	All targets in OG5_126623
Treponema pallidum	heat shock protein 90	Get druggable targets OG5_126623	All targets in OG5_126623
Leishmania major	heat shock protein 83-1	Get druggable targets OG5_126623	All targets in OG5_126623
Schistosoma japonicum	ko:K09487 heat shock protein 90kDa beta, putative	Get druggable targets OG5_126623	All targets in OG5_126623
Trypanosoma brucei	heat shock protein, putative	Get druggable targets OG5_126623	All targets in OG5_126623
Schistosoma japonicum	ko:K04079 molecular chaperone HtpG, putative	Get druggable targets OG5_126623	All targets in OG5_126623
Mycobacterium leprae	PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G)	Get druggable targets OG5_126623	All targets in OG5_126623
Leishmania infantum	heat shock protein 83-1	Get druggable targets OG5_126623	All targets in OG5_126623
Trypanosoma cruzi	heat shock protein 85, putative	Get druggable targets OG5_126623	All targets in OG5_126623
Schistosoma mansoni	heat shock protein	Get druggable targets OG5_126623	All targets in OG5_126623
Plasmodium yoelii	heat shock 90 kDa protein homolog	Get druggable targets OG5_126623	All targets in OG5_126623
Echinococcus multilocularis	heat shock protein	Get druggable targets OG5_126623	All targets in OG5_126623
Trypanosoma brucei	heat shock protein 90, putative	Get druggable targets OG5_126623	All targets in OG5_126623
Leishmania braziliensis	heat shock protein 83-1	Get druggable targets OG5_126623	All targets in OG5_126623
Trypanosoma brucei	heat shock protein, putative	Get druggable targets OG5_126623	All targets in OG5_126623
Trypanosoma congolense	heat shock protein 90, putative	Get druggable targets OG5_126623	All targets in OG5_126623
Toxoplasma gondii	heat shock protein 90, putative	Get druggable targets OG5_126623	All targets in OG5_126623
Trypanosoma brucei	heat shock protein, putative	Get druggable targets OG5_126623	All targets in OG5_126623
Echinococcus granulosus	heat shock protein heat shock protein 90 alpha	Get druggable targets OG5_126623	All targets in OG5_126623
Trypanosoma brucei	heat shock protein, putative	Get druggable targets OG5_126623	All targets in OG5_126623
Leishmania major	heat shock protein 83-1	Get druggable targets OG5_126623	All targets in OG5_126623
Neospora caninum	HSP90-like protein, related	Get druggable targets OG5_126623	All targets in OG5_126623
Cryptosporidium parvum	Hsp90	Get druggable targets OG5_126623	All targets in OG5_126623
Loa Loa (eye worm)	heat shock protein 90	Get druggable targets OG5_126623	All targets in OG5_126623
Brugia malayi	Endoplasmin precursor	Get druggable targets OG5_126623	All targets in OG5_126623
Plasmodium falciparum	heat shock protein 90	Get druggable targets OG5_126623	All targets in OG5_126623
Candida albicans	heat shock protein	Get druggable targets OG5_126623	All targets in OG5_126623
Schistosoma japonicum	Heat shock protein HSP 90-alpha, putative	Get druggable targets OG5_126623	All targets in OG5_126623
Leishmania major	heat shock protein 83-1	Get druggable targets OG5_126623	All targets in OG5_126623
Trypanosoma cruzi	heat shock protein 85, putative	Get druggable targets OG5_126623	All targets in OG5_126623
Echinococcus multilocularis	heat shock protein 90	Get druggable targets OG5_126623	All targets in OG5_126623
Trypanosoma brucei gambiense	Heat shock protein 83, putative	Get druggable targets OG5_126623	All targets in OG5_126623
Echinococcus granulosus	heat shock protein 90	Get druggable targets OG5_126623	All targets in OG5_126623
Echinococcus multilocularis	heat shock protein 90	Get druggable targets OG5_126623	All targets in OG5_126623
Trypanosoma cruzi	heat shock protein 90, putative	Get druggable targets OG5_126623	All targets in OG5_126623
Leishmania infantum	heat shock protein 83-1	Get druggable targets OG5_126623	All targets in OG5_126623
Candida albicans	hypothetical protein	Get druggable targets OG5_126623	All targets in OG5_126623
Trypanosoma brucei	heat shock protein, putative	Get druggable targets OG5_126623	All targets in OG5_126623
Leishmania major	heat shock protein 83-1	Get druggable targets OG5_126623	All targets in OG5_126623
Leishmania major	heat shock protein 83-1	Get druggable targets OG5_126623	All targets in OG5_126623
Trichomonas vaginalis	heat shock protein, putative	Get druggable targets OG5_126623	All targets in OG5_126623
Trypanosoma brucei gambiense	heat shock protein 83,heat shock protein	Get druggable targets OG5_126623	All targets in OG5_126623
Leishmania major	heat shock protein 83-1	Get druggable targets OG5_126623	All targets in OG5_126623
Plasmodium knowlesi	heat shock protein 90, putative	Get druggable targets OG5_126623	All targets in OG5_126623
Schistosoma japonicum	Heat shock protein HSP 90-beta, putative	Get druggable targets OG5_126623	All targets in OG5_126623
Neospora caninum	HSP90, related	Get druggable targets OG5_126623	All targets in OG5_126623
Leishmania infantum	heat shock protein 83-1	Get druggable targets OG5_126623	All targets in OG5_126623
Trichomonas vaginalis	heat shock protein, putative	Get druggable targets OG5_126623	All targets in OG5_126623
Brugia malayi	heat shock protein 90	Get druggable targets OG5_126623	All targets in OG5_126623
Leishmania braziliensis	lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative	Get druggable targets OG5_126623	All targets in OG5_126623
Leishmania major	heat shock protein 83-1	Get druggable targets OG5_126623	All targets in OG5_126623
Trypanosoma brucei	heat shock protein, putative	Get druggable targets OG5_126623	All targets in OG5_126623
Leishmania major	lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative	Get druggable targets OG5_126623	All targets in OG5_126623
Schistosoma mansoni	heat shock protein	Get druggable targets OG5_126623	All targets in OG5_126623
Trypanosoma cruzi	heat shock protein 85, putative	Get druggable targets OG5_126623	All targets in OG5_126623
Trypanosoma brucei	Heat shock protein 83, putative	Get druggable targets OG5_126623	All targets in OG5_126623
Schistosoma japonicum	IPR003367,Thrombospondin type 3 repeat;IPR002048,Calcium-binding EF-hand,domain-containing	Get druggable targets OG5_126623	All targets in OG5_126623
Giardia lamblia	Heat shock protein HSP 90-alpha	Get druggable targets OG5_126623	All targets in OG5_126623
Leishmania major	heat shock protein 83-1	Get druggable targets OG5_126623	All targets in OG5_126623
Leishmania major	heat shock protein 83-1	Get druggable targets OG5_126623	All targets in OG5_126623
Schistosoma mansoni	endoplasmin	Get druggable targets OG5_126623	All targets in OG5_126623
Echinococcus granulosus	heat shock protein 90	Get druggable targets OG5_126623	All targets in OG5_126623
Leishmania donovani	heat shock protein 83-1	Get druggable targets OG5_126623	All targets in OG5_126623
Trypanosoma congolense	heat shock protein 90, putative	Get druggable targets OG5_126623	All targets in OG5_126623
Theileria parva	heat shock protein 90	Get druggable targets OG5_126623	All targets in OG5_126623
Entamoeba histolytica	heat shock protein 90, putative	Get druggable targets OG5_126623	All targets in OG5_126623
Trypanosoma brucei	heat shock protein 90, putative	Get druggable targets OG5_126623	All targets in OG5_126623
Echinococcus multilocularis	endoplasmin	Get druggable targets OG5_126623	All targets in OG5_126623
Leishmania mexicana	lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative	Get druggable targets OG5_126623	All targets in OG5_126623
Trypanosoma brucei gambiense	lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative	Get druggable targets OG5_126623	All targets in OG5_126623
Trypanosoma brucei gambiense	Heat shock protein 83, putative	Get druggable targets OG5_126623	All targets in OG5_126623
Leishmania braziliensis	heat shock protein 83-1	Get druggable targets OG5_126623	All targets in OG5_126623
Cryptosporidium hominis	heat shock protein 83	Get druggable targets OG5_126623	All targets in OG5_126623
Trypanosoma brucei	heat shock protein, putative	Get druggable targets OG5_126623	All targets in OG5_126623
Leishmania mexicana	heat shock protein 83-1	Get druggable targets OG5_126623	All targets in OG5_126623
Leishmania major	heat shock protein 83-1	Get druggable targets OG5_126623	All targets in OG5_126623
Toxoplasma gondii	heat shock protein HSP90	Get druggable targets OG5_126623	All targets in OG5_126623
Trypanosoma cruzi	heat shock protein 85, putative	Get druggable targets OG5_126623	All targets in OG5_126623
Loa Loa (eye worm)	endoplasmin	Get druggable targets OG5_126623	All targets in OG5_126623
Schistosoma japonicum	Heat shock protein 83, putative	Get druggable targets OG5_126623	All targets in OG5_126623
Leishmania major	heat shock protein 83-1	Get druggable targets OG5_126623	All targets in OG5_126623

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
Echinococcus multilocularis	heat shock protein	0.0039	0.0268	0.0129
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0313	0.0718
Trichomonas vaginalis	heat shock protein, putative	0.0031	0.0151	0.0261
Brugia malayi	Carboxylesterase family protein	0.0031	0.0142	0.0007
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0313	0.0718
Treponema pallidum	fructose-bisphosphate aldolase	0.0299	0.4059	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0031	0.0142	0.0002
Trypanosoma cruzi	trypanothione reductase, putative	0.0039	0.0259	0.0543
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0299	0.4059	1
Trypanosoma cruzi	heat shock protein 90, putative	0.0031	0.0151	0.0283
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0299	0.4059	1
Schistosoma mansoni	microtubule-associated protein tau	0.0706	1	1
Leishmania major	heat shock protein 83-1	0.0039	0.0268	0.0611
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0309	0.4205	1
Mycobacterium ulcerans	heat shock protein 90	0.0031	0.0151	0.0045
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0098	0.1127	0.5418
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0031	0.0142	0.0634
Echinococcus granulosus	dna polymerase kappa	0.0042	0.0313	0.0191
Trypanosoma cruzi	heat shock protein 85, putative	0.0039	0.0268	0.0563
Leishmania major	heat shock protein 83-1	0.0039	0.0268	0.0611
Trypanosoma cruzi	DNA topoisomerase IB, large subunit, putative	0.0145	0.1805	0.4248
Loa Loa (eye worm)	acetylcholinesterase 1	0.0181	0.2345	0.828
Plasmodium falciparum	thioredoxin reductase	0.0039	0.0259	0.0864
Entamoeba histolytica	Ras family GTPase	0.0059	0.0552	0.075
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0309	0.4205	1
Schistosoma mansoni	aryl hydrocarbon receptor	0.005	0.0421	0.0285
Brugia malayi	Carboxylesterase family protein	0.0181	0.2345	0.828
Echinococcus multilocularis	DNA topoisomerase 1	0.0193	0.2514	0.2407
Loa Loa (eye worm)	hypothetical protein	0.0167	0.2132	0.748
Chlamydia trachomatis	two component regulatory system sensor histidine kinase	0.0021	0	0.5
Echinococcus multilocularis	carboxylesterase 5A	0.0181	0.2345	0.2236
Leishmania major	mitochondrial DNA polymerase beta	0.0309	0.4205	1
Brugia malayi	hypothetical protein	0.0167	0.2132	0.748
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0053	0.0467	0.1042
Mycobacterium ulcerans	putative regulatory protein	0.0037	0.0232	0.0466
Echinococcus granulosus	histone lysine methyltransferase setb	0.0031	0.014	0.0017
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0313	0.0718
Mycobacterium tuberculosis	Probable oxidoreductase	0.0098	0.1127	0.5418
Leishmania major	heat shock protein 83-1	0.0039	0.0268	0.0611
Mycobacterium tuberculosis	Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G)	0.0031	0.0151	0.0676
Brugia malayi	Carboxylesterase family protein	0.0031	0.0142	0.0007
Echinococcus granulosus	DNA topoisomerase 1	0.0193	0.2514	0.242
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0299	0.4059	1
Leishmania major	heat shock protein 83-1	0.0039	0.0268	0.0611
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0299	0.4059	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0142	0.0007
Leishmania major	heat shock protein 83-1	0.0039	0.0268	0.0611
Schistosoma mansoni	single-minded	0.005	0.0421	0.0285
Trichomonas vaginalis	set domain proteins, putative	0.0242	0.3232	0.7939
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0552	0.1547
Loa Loa (eye worm)	hypoxia-induced factor 1	0.0154	0.1943	0.6771
Loa Loa (eye worm)	thioredoxin reductase	0.0039	0.0259	0.0447
Onchocerca volvulus		0.0031	0.0142	0.0006
Onchocerca volvulus		0.0031	0.0142	0.0006
Mycobacterium ulcerans	DNA polymerase IV	0.0042	0.0313	0.0884
Schistosoma mansoni	endoplasmin	0.0039	0.0268	0.0129
Echinococcus granulosus	heat shock protein	0.0039	0.0268	0.0146
Plasmodium vivax	endoplasmin, putative	0.0039	0.0268	0.0537
Giardia lamblia	Grp94/Hsp90	0.0031	0.0151	0.0344
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0146	0.1829	0.4334
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0142	0.0007
Leishmania major	heat shock protein 83-1	0.0039	0.0268	0.0611
Trypanosoma cruzi	heat shock protein 90, putative	0.0039	0.0268	0.0563
Echinococcus multilocularis	transfer RNA-Lys	0.0037	0.0232	0.0093
Loa Loa (eye worm)	DNA topoisomerase I	0.0193	0.2514	0.8915
Trypanosoma cruzi	heat shock protein 85, putative	0.0031	0.0151	0.0283
Trypanosoma cruzi	DNA topoisomerase type IB small subunit, putative	0.0049	0.0403	0.0887
Trypanosoma brucei	unspecified product	0.0036	0.0213	0.0481
Echinococcus multilocularis	neuroligin	0.0031	0.0142	0.0002
Echinococcus granulosus	heat shock protein heat shock protein 90 alpha	0.0031	0.0151	0.0027
Echinococcus granulosus	thioredoxin glutathione reductase	0.0039	0.0267	0.0145
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0088	0.0983	0.4719
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0098	0.1127	0.5418
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0098	0.1127	0.5824
Onchocerca volvulus		0.0031	0.0142	0.0006
Trypanosoma brucei	DNA topoisomerase IB, large subunit	0.0145	0.1805	0.4277
Trichomonas vaginalis	heat shock protein, putative	0.0039	0.0268	0.0552
Loa Loa (eye worm)	endoplasmin	0.0039	0.0268	0.0479
Brugia malayi	hypothetical protein	0.0031	0.0142	0.0007
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0309	0.4205	1
Leishmania major	heat shock protein 83-1	0.0039	0.0268	0.0611
Loa Loa (eye worm)	carboxylesterase	0.0031	0.0142	0.0007
Leishmania major	heat shock protein 83-1	0.0039	0.0268	0.0611
Plasmodium falciparum	glutathione reductase	0.0039	0.0259	0.0864
Schistosoma mansoni	DNA topoisomerase type I	0.0145	0.1805	0.1689
Leishmania major	heat shock protein 83-1	0.0039	0.0268	0.0611
Echinococcus multilocularis	microtubule associated protein 2	0.0706	1	1
Schistosoma mansoni	gliotactin	0.0031	0.0142	0.0002
Echinococcus granulosus	acetylcholinesterase	0.0181	0.2345	0.2249
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0088	0.0983	0.4719
Brugia malayi	Pre-SET motif family protein	0.0213	0.2803	1
Loa Loa (eye worm)	hypothetical protein	0.0181	0.2345	0.828
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0213	0.2803	1
Onchocerca volvulus		0.0031	0.0142	0.0006
Leishmania major	heat shock protein 83-1	0.0039	0.0268	0.0611
Echinococcus granulosus	neuroligin	0.0031	0.0142	0.0019
Mycobacterium tuberculosis	Probable dehydrogenase	0.0088	0.0983	0.4719
Schistosoma mansoni	DNA topoisomerase type I	0.0193	0.2514	0.2407
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0088	0.0983	0.4719
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0163	0.207	1
Mycobacterium ulcerans	hypothetical protein	0.0163	0.207	1
Plasmodium vivax	glutathione reductase, putative	0.0039	0.0259	0.0502
Leishmania major	heat shock protein 83-1	0.0039	0.0268	0.0611
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0031	0.0151	0.0344
Onchocerca volvulus		0.0242	0.3232	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0181	0.2345	0.2236
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0043	0.0329	0.0709
Trichomonas vaginalis	ras-dva small GTPase, putative	0.0059	0.0552	0.1261
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0162	0.0083
Plasmodium vivax	heat shock protein 86, putative	0.0039	0.0268	0.0537
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0042	0.0313	0.0671
Schistosoma mansoni	acetylcholinesterase	0.0031	0.0142	0.0002
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0031	0.0142	0.0002
Plasmodium vivax	topoisomerase I, putative	0.0193	0.2514	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0042	0.0313	0.0671
Schistosoma mansoni	heat shock protein	0.0039	0.0268	0.0129
Echinococcus granulosus	ras gtpase	0.0059	0.0552	0.0433
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0313	0.0718
Echinococcus granulosus	heat shock protein 90	0.0039	0.0268	0.0146
Loa Loa (eye worm)	hypothetical protein	0.0181	0.2345	0.828
Entamoeba histolytica	ras-1, putative	0.0059	0.0552	0.075
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0031	0.0142	0.024
Mycobacterium tuberculosis	Probable reductase	0.0088	0.0983	0.4719
Schistosoma mansoni	BC026374 protein (S09 family)	0.0031	0.0142	0.0002
Loa Loa (eye worm)	carboxylesterase	0.0031	0.0142	0.0007
Trypanosoma brucei	heat shock protein, putative	0.0039	0.0268	0.0611
Leishmania major	heat shock protein 83-1	0.0039	0.0268	0.0611
Echinococcus granulosus	BC026374 protein S09 family	0.0031	0.0142	0.0019
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0142	0.0007
Trichomonas vaginalis	heat shock protein, putative	0.0031	0.0151	0.0261
Echinococcus multilocularis	heat shock protein 90	0.0039	0.0268	0.0129
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0042	0.0313	0.0664
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0146	0.1827	0.8737
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0299	0.4059	1
Trypanosoma brucei	heat shock protein, putative	0.0039	0.0268	0.0611
Trypanosoma brucei	DNA polymerase IV, putative	0.0036	0.0213	0.0481
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0313	0.0718
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0039	0.0259	0.1203
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0031	0.0142	0.0002
Plasmodium falciparum	topoisomerase I	0.0193	0.2514	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0146	0.1829	0.4305
Brugia malayi	glutathione reductase	0.0039	0.0259	0.0447
Schistosoma mansoni	endoplasmin	0.0039	0.0268	0.0129
Wolbachia endosymbiont of Brugia malayi	heat shock protein 90	0.0031	0.0151	0.5
Trichomonas vaginalis	dexras1, putative	0.0059	0.0552	0.1261
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0088	0.0983	0.4719
Leishmania major	heat shock protein 83-1	0.0039	0.0268	0.0611
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0039	0.0268	0.0632
Echinococcus granulosus	heat shock protein 90	0.0031	0.0151	0.0027
Trichomonas vaginalis	heat shock protein, putative	0.0031	0.0151	0.0261
Brugia malayi	Carboxylesterase family protein	0.0031	0.0142	0.0007
Loa Loa (eye worm)	Ras protein let-60	0.0059	0.0552	0.1547
Plasmodium vivax	thioredoxin reductase, putative	0.0039	0.0259	0.0502
Leishmania major	trypanothione reductase	0.0039	0.0259	0.0591
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0313	0.0718
Brugia malayi	PAS domain containing protein	0.005	0.0421	0.1054
Leishmania major	heat shock protein 83-1	0.0039	0.0268	0.0611
Schistosoma mansoni	heat shock protein	0.0039	0.0268	0.0129
Echinococcus multilocularis	acetylcholinesterase	0.0181	0.2345	0.2236
Trypanosoma brucei	DNA polymerase IV, putative	0.0042	0.0313	0.0718
Trichomonas vaginalis	ral, putative	0.0059	0.0552	0.1261
Trypanosoma cruzi	Heat shock protein 83, putative	0.0039	0.0268	0.0563
Leishmania major	DNA topoisomerase type IB small subunit	0.0049	0.0403	0.0933
Toxoplasma gondii	thioredoxin reductase	0.0039	0.0259	0.0502
Brugia malayi	Ras-related protein R-Ras2	0.0059	0.0552	0.1547
Brugia malayi	bHLH-PAS transcription factor	0.0037	0.0232	0.0345
Brugia malayi	Carboxylesterase family protein	0.0181	0.2345	0.828
Leishmania major	heat shock protein 83-1	0.0039	0.0268	0.0611
Echinococcus multilocularis	acetylcholinesterase	0.0181	0.2345	0.2236
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0142	0.0007
Toxoplasma gondii	heat shock protein HSP90	0.0039	0.0268	0.0537
Trichomonas vaginalis	rheb, putative	0.0059	0.0552	0.1261
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0142	0.0007
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0031	0.0142	0.0002
Brugia malayi	heat shock protein 90	0.0039	0.0268	0.0479
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0313	0.0718
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0146	0.1827	0.8817
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0088	0.0983	0.4966
Trypanosoma brucei	DNA polymerase kappa, putative	0.0032	0.0162	0.0359
Brugia malayi	hypoxia-induced factor 1	0.0154	0.1943	0.6771
Leishmania major	lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative	0.0031	0.0151	0.0332
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0031	0.0142	0.0634
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0299	0.4059	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0042	0.0313	0.0671
Echinococcus granulosus	endoplasmin	0.0031	0.0151	0.0027
Onchocerca volvulus		0.0031	0.0142	0.0006
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0031	0.0142	0.0634
Echinococcus multilocularis	dna polymerase kappa	0.0042	0.0313	0.0175
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0299	0.4059	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0031	0.0142	0.0002
Trypanosoma brucei	heat shock protein, putative	0.0039	0.0268	0.0611
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0146	0.1827	1
Echinococcus granulosus	para nitrobenzyl esterase	0.0031	0.0142	0.0019
Brugia malayi	Endoplasmin precursor	0.0039	0.0268	0.0479
Onchocerca volvulus		0.0037	0.0232	0.0297
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0031	0.0142	0.0019
Loa Loa (eye worm)	glutathione reductase	0.0039	0.0259	0.0447
Giardia lamblia	Fructose-bisphosphate aldolase	0.0299	0.4059	1
Trypanosoma brucei	heat shock protein, putative	0.0039	0.0268	0.0611
Toxoplasma gondii	heat shock protein 90, putative	0.0039	0.0268	0.0537
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0043	0.0329	0.0709
Echinococcus granulosus	acetylcholinesterase	0.0181	0.2345	0.2249
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0313	0.0718
Echinococcus multilocularis	ras gtpase	0.0059	0.0552	0.0418
Trypanosoma cruzi	heat shock protein 85, putative	0.0039	0.0268	0.0563
Trypanosoma brucei	heat shock protein, putative	0.0039	0.0268	0.0611
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0313	0.0718
Leishmania major	heat shock protein 83-1	0.0039	0.0268	0.0611
Echinococcus granulosus	carboxylesterase 5A	0.0181	0.2345	0.2249
Echinococcus multilocularis	endoplasmin	0.0031	0.0151	0.0011
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0146	0.1829	0.4334
Trichomonas vaginalis	rap1 and, putative	0.0059	0.0552	0.1261
Toxoplasma gondii	DNA topoisomerase I, putative	0.0193	0.2514	1
Trypanosoma brucei	heat shock protein 90, putative	0.0039	0.0268	0.0611
Trypanosoma cruzi	heat shock protein 85, putative	0.0039	0.0268	0.0563
Trichomonas vaginalis	GTP-binding protein rit, putative	0.0059	0.0552	0.1261
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0042	0.0313	0.0671
Trypanosoma brucei	heat shock protein, putative	0.0039	0.0268	0.0611
Brugia malayi	polk-prov protein	0.0032	0.0162	0.0083
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0299	0.4059	1
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0039	0.0267	0.0128
Trypanosoma brucei	DNA polymerase IV, putative	0.0042	0.0313	0.0718
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0142	0.0007
Trypanosoma brucei	heat shock protein, putative	0.0039	0.0268	0.0611
Leishmania major	heat shock protein 83-1	0.0039	0.0268	0.0611
Brugia malayi	Carboxylesterase family protein	0.0031	0.0142	0.0007
Entamoeba histolytica	Ras family GTPase	0.0059	0.0552	0.075
Trypanosoma brucei	trypanothione reductase	0.0039	0.0259	0.0591
Trypanosoma brucei	heat shock protein 90, putative	0.0039	0.0268	0.0611
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0031	0.0142	0.0002
Brugia malayi	Thioredoxin reductase	0.0039	0.0259	0.0447
Schistosoma mansoni	DNA topoisomerase type I	0.0145	0.1805	0.1689
Mycobacterium ulcerans	DNA polymerase IV	0.0042	0.0313	0.0884
Trypanosoma brucei	Heat shock protein 83, putative	0.0039	0.0268	0.0611
Echinococcus granulosus	single minded 2	0.0037	0.0232	0.011
Echinococcus multilocularis	heat shock protein 90	0.0031	0.0151	0.0011
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0142	0.0007
Trypanosoma brucei	heat shock protein, putative	0.0039	0.0268	0.0611
Plasmodium falciparum	heat shock protein 90	0.0039	0.0268	0.0898
Brugia malayi	Ras protein let-60	0.0059	0.0552	0.1547
Trypanosoma brucei	DNA polymerase kappa, putative	0.0032	0.0162	0.0359
Trichomonas vaginalis	spcc417.12 protein, putative	0.0031	0.0142	0.024
Toxoplasma gondii	hypothetical protein	0.005	0.0422	0.1187
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0299	0.4059	1
Trypanosoma brucei	DNA topoisomerase type IB small subunit	0.0049	0.0403	0.0933
Leishmania major	DNA topoisomerase IB, large subunit	0.0145	0.1805	0.4277
Trichomonas vaginalis	DNA polymerase eta, putative	0.0042	0.0313	0.0664
Loa Loa (eye worm)	carboxylesterase	0.0181	0.2345	0.828
Echinococcus multilocularis	para nitrobenzyl esterase	0.0031	0.0142	0.0002
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0299	0.4059	1
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0043	0.0329	0.0756
Brugia malayi	DNA topoisomerase I	0.0193	0.2514	0.8915
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0043	0.0329	0.0709
Loa Loa (eye worm)	heat shock protein 90	0.0039	0.0268	0.0479

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 2.564 uM	Antiproliferative activity against human HCT116 cells by luminescence assay	ChEMBL.	21605975
IC50 (binding)	= 0.634 uM	Inhibition of HSP90alpha after 3 hrs by fluorescence polarization binding assay	ChEMBL.	21605975
Inhibition (ADMET)		Inhibition of CYP3A4 at 3 uM	ChEMBL.	21605975
Inhibition (ADMET)		Inhibition of CYP2D6 at 3 uM	ChEMBL.	21605975
Inhibition (ADMET)		Inhibition of CYP2C9 at 3 uM	ChEMBL.	21605975

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	21605975

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: CHEMBL1779540

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 1560143