TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 422.288 | Formula: C17H13Cl2N5O2S
H donors: 2 H acceptors: 4 LogP: 3.86 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCNC(=O)c1sc2c(c1)c(nc(n2)N)c1cc(OCC#N)c(cc1Cl)Cl
InChi: 1S/C17H13Cl2N5O2S/c1-2-22-15(25)13-6-9-14(23-17(21)24-16(9)27-13)8-5-12(26-4-3-20)11(19)7-10(8)18/h5-7H,2,4H2,1H3,(H,22,25)(H2,21,23,24)
InChiKey: QUZZWYGVVPGASL-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	heat shock protein 90kDa alpha (cytosolic), class B 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 85, 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
Trichomonas vaginalis	heat shock protein, putative	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
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
Leishmania major	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
Schistosoma mansoni	heat shock protein	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
Giardia lamblia	Grp94/Hsp90	Get druggable targets OG5_126623	All targets in OG5_126623
Babesia bovis	hsp90 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
Trypanosoma brucei gambiense	heat shock protein 83,heat shock protein	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
Entamoeba histolytica	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
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
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
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 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
Trypanosoma cruzi	heat shock protein 90, putative	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
Echinococcus granulosus	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
Candida albicans	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
Trypanosoma brucei	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
Schistosoma mansoni	endoplasmin	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
Leishmania major	heat shock protein 83-1	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
Plasmodium yoelii	heat shock protein 90	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 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	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
Plasmodium vivax	endoplasmin, putative	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
Plasmodium knowlesi	heat shock protein 90, 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
Schistosoma japonicum	Heat shock protein HSP 90-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
Cryptosporidium parvum	Hsp90	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
Leishmania major	heat shock protein 83-1	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 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
Plasmodium falciparum	heat shock protein 90	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
Toxoplasma gondii	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
Leishmania infantum	heat shock protein 83-1	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
Entamoeba histolytica	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
Leishmania major	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
Trypanosoma cruzi	heat shock protein 85, 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
Theileria parva	heat shock protein 90	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
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
Trypanosoma brucei	Heat shock protein 83, putative	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 congolense	heat shock protein 90, 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
Plasmodium yoelii	putative heat shock protein 81-2	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
Schistosoma japonicum	Heat shock protein HSP 90-alpha, putative	Get druggable targets OG5_126623	All targets in OG5_126623
Echinococcus granulosus	endoplasmin	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
Giardia lamblia	Heat shock protein HSP 90-alpha	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
Trypanosoma cruzi	Heat shock protein 83, 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
Echinococcus multilocularis	heat shock protein 90	Get druggable targets OG5_126623	All targets in OG5_126623
Echinococcus multilocularis	endoplasmin	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
Brugia malayi	Endoplasmin precursor	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
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
Trichomonas vaginalis	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
Loa Loa (eye worm)	endoplasmin	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
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
Loa Loa (eye worm)	heat shock protein 90	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
Giardia lamblia	Heat shock protein HSP 90-alpha	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
Schistosoma japonicum	IPR003367,Thrombospondin type 3 repeat;IPR002048,Calcium-binding EF-hand,domain-containing	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
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 brucei	heat shock protein, 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
Schistosoma mansoni	endoplasmin	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
Plasmodium vivax	heat shock protein 86, 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
Trypanosoma cruzi	heat shock protein 90, putative	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 gambiense	Heat shock protein 83, putative	Get druggable targets OG5_126623	All targets in OG5_126623

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Plasmodium falciparum	heat shock protein 90, putative	heat shock protein 90kDa alpha (cytosolic), class B member 1	724 aa	725 aa	35.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	ecdysteroid receptor	0.002	0.0048	0.0162
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.002	0.0048	0.0048
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.002	0.0048	0.0162
Trichomonas vaginalis	heat shock protein, putative	0.0031	0.0194	0.1501
Trichomonas vaginalis	heat shock protein, putative	0.0031	0.0194	0.1501
Trypanosoma brucei	heat shock protein, putative	0.0039	0.0296	0.0701
Leishmania major	heat shock protein 83-1	0.0039	0.0296	0.0701
Trypanosoma brucei	heat shock protein, putative	0.0039	0.0296	0.0701
Loa Loa (eye worm)	hypothetical protein	0.002	0.0048	0.0162
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.002	0.0048	0.0162
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.002	0.0048	0.0048
Echinococcus granulosus	ecdysone induced protein 78C	0.002	0.0048	0.0162
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0239	0.0811
Loa Loa (eye worm)	hypothetical protein	0.002	0.0048	0.0162
Loa Loa (eye worm)	dihydrofolate reductase	0.01	0.1078	0.3664
Plasmodium falciparum	heat shock protein 90	0.0039	0.0296	0.0701
Leishmania major	heat shock protein 83-1	0.0039	0.0296	0.0701
Schistosoma mansoni	retinoic acid receptor RXR	0.002	0.0048	0.0162
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0361	0.1227
Leishmania major	lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative	0.0031	0.0194	0.0459
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.002	0.0048	0.0162
Trypanosoma cruzi	heat shock protein 90, putative	0.0031	0.0194	0.0459
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.002	0.0048	0.0162
Toxoplasma gondii	heat shock protein HSP90	0.0039	0.0296	0.0701
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0217	0.0736
Echinococcus multilocularis	FTZ F1 alpha	0.002	0.0048	0.0048
Echinococcus multilocularis	endoplasmin	0.0031	0.0194	0.0194
Mycobacterium tuberculosis	Hypothetical protein	0.0117	0.1291	0.3995
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.0361	0.1227
Trypanosoma cruzi	heat shock protein 85, putative	0.0031	0.0194	0.0459
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0347	0.4224	1
Trichomonas vaginalis	endoplasmin, putative	0.0024	0.0102	0.0791
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.01	0.1078	0.3217
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.002	0.0048	0.0162
Schistosoma mansoni	hypothetical protein	0.0033	0.0217	0.0736
Echinococcus granulosus	heat shock protein heat shock protein 90 alpha	0.0031	0.0194	0.0659
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0361	0.1227
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.002	0.0048	0.0162
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.002	0.0048	0.0162
Onchocerca volvulus	Protein ultraspiracle homolog	0.002	0.0048	0.0162
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.0412	0.14
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.002	0.0048	0.0162
Brugia malayi	Endoplasmin precursor	0.0039	0.0296	0.1006
Treponema pallidum	heat shock protein 90	0.0031	0.0194	0.5
Brugia malayi	hypothetical protein	0.0035	0.0239	0.0811
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0412	0.14
Schistosoma mansoni	coup transcription factor	0.002	0.0048	0.0162
Brugia malayi	nuclear hormone receptor	0.002	0.0048	0.0162
Loa Loa (eye worm)	hypothetical protein	0.002	0.0048	0.0162
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.002	0.0048	0.0162
Leishmania major	heat shock protein 83-1	0.0039	0.0296	0.0701
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.002	0.0048	0.0162
Brugia malayi	nuclear receptor NHR-88	0.002	0.0048	0.0162
Entamoeba histolytica	hypothetical protein	0.0035	0.0239	0.806
Brugia malayi	thymidylate synthase	0.0246	0.2941	1
Echinococcus multilocularis	dihydrofolate reductase	0.01	0.1078	0.1078
Schistosoma mansoni	thyroid hormone receptor	0.002	0.0048	0.0162
Echinococcus granulosus	dihydrofolate reductase	0.01	0.1078	0.3664
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.002	0.0048	0.0162
Chlamydia trachomatis	dihydrofolate reductase	0.01	0.1078	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.002	0.0048	0.0162
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.002	0.0048	0.0162
Leishmania major	heat shock protein 83-1	0.0039	0.0296	0.0701
Trypanosoma brucei	Heat shock protein 83, putative	0.0039	0.0296	0.0701
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0347	0.4224	1
Trichomonas vaginalis	heat shock protein, putative	0.0039	0.0296	0.2292
Schistosoma mansoni	heat shock protein	0.0039	0.0296	0.1006
Loa Loa (eye worm)	thymidylate synthase	0.0246	0.2941	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.002	0.0048	0.0162
Brugia malayi	photoreceptor-specific nuclear receptor	0.002	0.0048	0.0162
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.002	0.0048	0.0162
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.002	0.0048	0.0162
Echinococcus granulosus	FTZ F1 alpha	0.002	0.0048	0.0162
Brugia malayi	Nuclear hormone receptor-like 1	0.002	0.0048	0.0162
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.0117	0.1291	0.3057
Schistosoma mansoni	thyroid hormone receptor	0.002	0.0048	0.0162
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0361	0.0361
Brugia malayi	steroid hormone receptor	0.002	0.0048	0.0162
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.002	0.0048	0.0162
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.002	0.0048	0.0162
Schistosoma mansoni	endoplasmin	0.0039	0.0296	0.1006
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0347	0.4224	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.002	0.0048	0.0048
Schistosoma mansoni	steroid hormone receptor ad4bp	0.002	0.0048	0.0162
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0039	0.0296	1
Echinococcus multilocularis	heat shock protein	0.0039	0.0296	0.0296
Trypanosoma cruzi	heat shock protein 85, putative	0.0039	0.0296	0.0701
Entamoeba histolytica	hypothetical protein	0.0035	0.0239	0.806
Trypanosoma cruzi	Heat shock protein 83, putative	0.0039	0.0296	0.0701
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0246	0.2941	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.0412	0.14
Trypanosoma cruzi	heat shock protein 90, putative	0.0023	0.0091	0.0214
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.002	0.0048	0.0162
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.0361	0.1227
Trichomonas vaginalis	conserved hypothetical protein	0.0117	0.1291	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0361	0.1227
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0347	0.4224	1
Echinococcus granulosus	endoplasmin	0.0031	0.0194	0.0659
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.01	0.1078	0.3217
Wolbachia endosymbiont of Brugia malayi	heat shock protein 90	0.0031	0.0194	0.5
Loa Loa (eye worm)	hypothetical protein	0.002	0.0048	0.0162
Loa Loa (eye worm)	hypothetical protein	0.002	0.0048	0.0162
Echinococcus multilocularis	thyroid hormone receptor alpha	0.002	0.0048	0.0048
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.002	0.0048	0.0048
Trypanosoma brucei	heat shock protein, putative	0.0039	0.0296	0.0701
Leishmania major	heat shock protein 83-1	0.0039	0.0296	0.0701
Leishmania major	heat shock protein 83-1	0.0039	0.0296	0.0701
Trypanosoma brucei	heat shock protein, putative	0.0039	0.0296	0.0701
Schistosoma mansoni	heat shock protein	0.0039	0.0296	0.1006
Echinococcus granulosus	thymidylate synthase	0.0246	0.2941	1
Leishmania major	heat shock protein 83-1	0.0039	0.0296	0.0701
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.0412	0.14
Plasmodium falciparum	endoplasmin, putative	0.0024	0.0102	0.0242
Onchocerca volvulus	Bile acid receptor homolog	0.002	0.0048	0.0162
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.002	0.0048	0.0162
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.002	0.0048	0.0162
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.002	0.0048	0.0162
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.002	0.0048	0.0162
Leishmania major	heat shock protein 83-1	0.0039	0.0296	0.0701
Plasmodium vivax	endoplasmin, putative	0.0039	0.0296	0.0701
Loa Loa (eye worm)	heat shock protein 90	0.0039	0.0296	0.1006
Trypanosoma brucei	heat shock protein 90, putative	0.0039	0.0296	0.0701
Leishmania major	heat shock protein 83-1	0.0039	0.0296	0.0701
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.0239	0.0811
Schistosoma mansoni	endoplasmin	0.0039	0.0296	0.1006
Loa Loa (eye worm)	endoplasmin	0.0039	0.0296	0.1006
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0347	0.4224	1
Plasmodium vivax	heat shock protein 86, putative	0.0039	0.0296	0.0701
Onchocerca volvulus		0.0246	0.2941	1
Leishmania major	heat shock protein 83-1	0.0039	0.0296	0.0701
Brugia malayi	heat shock protein 90	0.0039	0.0296	0.1006
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0361	0.1227
Onchocerca volvulus		0.002	0.0048	0.0162
Loa Loa (eye worm)	hypothetical protein	0.002	0.0048	0.0162
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0361	0.1227
Leishmania major	heat shock protein 83-1	0.0039	0.0296	0.0701
Echinococcus granulosus	heat shock protein	0.0039	0.0296	0.1006
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.002	0.0048	0.0162
Trypanosoma brucei	heat shock protein, putative	0.0039	0.0296	0.0701
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.002	0.0048	0.0048
Trypanosoma cruzi	heat shock protein 85, putative	0.0039	0.0296	0.0701
Schistosoma mansoni	hypothetical protein	0.0035	0.0239	0.0811
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.002	0.0048	0.0048
Loa Loa (eye worm)	steroid hormone receptor	0.002	0.0048	0.0162
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.0239	0.0239
Leishmania major	heat shock protein 83-1	0.0039	0.0296	0.0701
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.002	0.0048	0.0162
Trichomonas vaginalis	heat shock protein, putative	0.0024	0.0102	0.0791
Entamoeba histolytica	hypothetical protein	0.0035	0.0239	0.806
Trypanosoma brucei	heat shock protein 90, putative	0.0039	0.0296	0.0701
Schistosoma mansoni	nuclear hormone receptor	0.002	0.0048	0.0162
Leishmania major	heat shock protein 83-1	0.0039	0.0296	0.0701
Trichomonas vaginalis	heat shock protein, putative	0.0031	0.0194	0.1501
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.002	0.0048	0.0162
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.002	0.0048	0.0162
Entamoeba histolytica	hypothetical protein	0.0035	0.0239	0.806
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.0246	0.2941	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.002	0.0048	0.0162
Loa Loa (eye worm)	hypothetical protein	0.002	0.0048	0.0162
Trypanosoma brucei	heat shock protein, putative	0.0039	0.0296	0.0701
Toxoplasma gondii	heat shock protein 90, putative	0.0039	0.0296	0.0701
Loa Loa (eye worm)	hypothetical protein	0.002	0.0048	0.0162
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.002	0.0048	0.0162
Leishmania major	heat shock protein 83-1	0.0039	0.0296	0.0701
Trypanosoma cruzi	heat shock protein 90, putative	0.0039	0.0296	0.0701
Brugia malayi	hypothetical protein	0.0117	0.1291	0.4391
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.002	0.0048	0.0162
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0246	0.2941	1
Schistosoma mansoni	dihydrofolate reductase	0.01	0.1078	0.3664
Echinococcus granulosus	heat shock protein 90	0.0039	0.0296	0.1006
Echinococcus multilocularis	ecdysone induced protein 78C	0.002	0.0048	0.0048
Trypanosoma cruzi	heat shock protein 85, putative	0.0039	0.0296	0.0701
Echinococcus multilocularis	heat shock protein 90	0.0039	0.0296	0.0296
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.002	0.0048	0.0162
Trypanosoma brucei	heat shock protein, putative	0.0039	0.0296	0.0701
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0347	0.4224	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.002	0.0048	0.0162
Echinococcus multilocularis	thymidylate synthase	0.0246	0.2941	0.2941
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.002	0.0048	0.0162
Leishmania major	heat shock protein 83-1	0.0039	0.0296	0.0701
Echinococcus granulosus	heat shock protein 90	0.0031	0.0194	0.0659
Brugia malayi	Dihydrofolate reductase	0.01	0.1078	0.3664
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0217	0.0736
Schistosoma mansoni	RAR-like nuclear receptor	0.002	0.0048	0.0162
Mycobacterium ulcerans	thymidylate synthase	0.0246	0.2941	1
Leishmania major	heat shock protein 83-1	0.0039	0.0296	0.0701
Trypanosoma brucei	heat shock protein, putative	0.0039	0.0296	0.0701
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0361	0.0361
Leishmania major	heat shock protein 83-1	0.0039	0.0296	0.0701
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.01	0.1078	0.3217
Brugia malayi	dihydrofolate reductase family protein	0.01	0.1078	0.3664
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.002	0.0048	0.0162
Echinococcus multilocularis	heat shock protein 90	0.0031	0.0194	0.0194
Entamoeba histolytica	heat shock protein 90, putative	0.0039	0.0296	1
Entamoeba histolytica	heat shock protein 90, putative	0.0039	0.0296	1
Brugia malayi	Steroid receptor seven-up type 2	0.002	0.0048	0.0162

Activities

Activity type	Activity value	Assay description	Source	Reference
AUC (ADMET)		AUC last in BALB/c mouse at 10 mg/kg, po by LC-MS/MS analysis	ChEMBL.	19610616
Cmax (ADMET)		Cmax in BALB/c mouse at 10 mg/kg, po by LC-MS/MS analysis	ChEMBL.	19610616
GI50 (functional)	= 0.047 uM	Growth inhibition of human BT474 cells after 24 hrs by SRB assay	ChEMBL.	19610616
IC50 (binding)	= 0.08 uM	Binding affinity to ATP binding site of full length human Hsp90beta after 30 mins by fluorescence polarization assay	ChEMBL.	19610616
t1/2 (ADMET)		Half life in BALB/c mouse at 10 mg/kg, po by LC-MS/MS analysis	ChEMBL.	19610616
Tmax (ADMET)		Tmax in BALB/c mouse at 10 mg/kg, po by LC-MS/MS analysis	ChEMBL.	19610616

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: CHEMBL561359

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 1051457