TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 464.6 | Formula: C27H36N4O3
H donors: 2 H acceptors: 3 LogP: 3.31 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: C[C@@H]1Nc2cc(ccc2C(=O)N)n2c(CCN(C[C@H]1C)C(=O)C)c(c1c2CC(C)(C)CC1=O)C
InChi: 1S/C27H36N4O3/c1-15-14-30(18(4)32)10-9-22-16(2)25-23(12-27(5,6)13-24(25)33)31(22)19-7-8-20(26(28)34)21(11-19)29-17(15)3/h7-8,11,15,17,29H,9-10,12-14H2,1-6H3,(H2,28,34)/t15-,17+/m1/s1
InChiKey: JNXQZEQTCNUMCM-WBVHZDCISA-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
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
Leishmania major	heat shock protein 83-1	Get druggable targets OG5_126623	All targets in OG5_126623
Giardia lamblia	Grp94/Hsp90	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
Trypanosoma brucei	heat shock protein, 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 congolense	heat shock protein 90, 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
Leishmania donovani	heat shock protein 83-1	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	heat shock protein, putative	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 gambiense	Heat shock protein 83, putative	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
Trypanosoma brucei gambiense	heat shock protein 83,heat shock protein	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
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
Schistosoma japonicum	ko:K09487 heat shock protein 90kDa beta, 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 cruzi	heat shock protein 85, 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
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
Candida albicans	heat shock protein	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
Brugia malayi	Endoplasmin precursor	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
Cryptosporidium parvum	Hsp90	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
Echinococcus multilocularis	heat shock protein 90	Get druggable targets OG5_126623	All targets in OG5_126623
Echinococcus granulosus	endoplasmin	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 multilocularis	heat shock protein	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
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
Leishmania major	heat shock protein 83-1	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
Trichomonas vaginalis	heat shock protein, 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
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
Trypanosoma cruzi	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
Schistosoma mansoni	endoplasmin	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 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
Brugia malayi	heat shock protein 90	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 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
Schistosoma japonicum	IPR003367,Thrombospondin type 3 repeat;IPR002048,Calcium-binding EF-hand,domain-containing	Get druggable targets OG5_126623	All targets in OG5_126623
Neospora caninum	HSP90, related	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 infantum	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
Schistosoma japonicum	Heat shock protein HSP 90-alpha, 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
Trypanosoma brucei	heat shock protein 90, putative	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
Trypanosoma brucei	heat shock protein, 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 83, putative	Get druggable targets OG5_126623	All targets in OG5_126623
Echinococcus multilocularis	endoplasmin	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
Leishmania infantum	heat shock protein 83-1	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 90, putative	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
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
Trypanosoma brucei	heat shock protein, 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
Toxoplasma gondii	heat shock protein HSP90	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
Trichomonas vaginalis	heat shock protein, putative	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 cruzi	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
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
Plasmodium berghei	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
Echinococcus granulosus	heat shock protein heat shock protein 90 alpha	Get druggable targets OG5_126623	All targets in OG5_126623
Plasmodium vivax	endoplasmin, putative	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
Trypanosoma congolense	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
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
Plasmodium yoelii	putative heat shock protein 81-2	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
Wolbachia endosymbiont of 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
Leishmania donovani	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
Giardia lamblia	Heat shock protein HSP 90-alpha	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
Leishmania mexicana	heat shock protein 83-1	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
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
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
Trypanosoma cruzi	heat shock protein 85, 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

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
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0009	0.0009
Trypanosoma brucei	heat shock protein 90, putative	0.0078	0.0868	0.0868
Echinococcus granulosus	heat shock protein	0.0078	0.0868	0.1176
Trypanosoma brucei	Heat shock protein 83, putative	0.0078	0.0868	0.0868
Brugia malayi	hypothetical protein	0.0041	0.0298	0.0403
Leishmania major	heat shock protein 83-1	0.0078	0.0868	0.0868
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.0281	0.1076
Trypanosoma brucei	heat shock protein 84, putative	0.0032	0.0163	0.0163
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.0281	0.3145
Schistosoma mansoni	hypothetical protein	0.0041	0.0298	0.114
Mycobacterium tuberculosis	Probable esterase LipL	0.004	0.0281	0.0791
Brugia malayi	Probable clathrin heavy chain	0.0507	0.7383	1
Leishmania major	DNA polymerase kappa, putative	0.0022	0.0009	0.0009
Leishmania major	heat shock protein 83-1	0.0078	0.0868	0.0868
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0022	0.0009	0.0033
Toxoplasma gondii	heat shock protein HSP90	0.0078	0.0868	0.4769
Brugia malayi	Endoplasmin precursor	0.0078	0.0868	0.1176
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.0281	0.3145
Trypanosoma brucei	DNA polymerase IV, putative	0.0022	0.0009	0.0009
Schistosoma mansoni	clathrin heavy chain	0.0141	0.182	0.6973
Toxoplasma gondii	clathrin heavy chain, putative	0.0141	0.182	1
Echinococcus multilocularis	heat shock protein 90	0.0078	0.0868	0.1176
Trypanosoma brucei	squalene monooxygenase, putative	0.0679	1	1
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0281	0.0281
Leishmania major	heat shock protein 83-1	0.0078	0.0868	0.0868
Schistosoma mansoni	endoplasmin	0.0078	0.0868	0.3326
Schistosoma mansoni	clathrin heavy chain	0.0141	0.182	0.6973
Mycobacterium ulcerans	lipase LipD	0.004	0.0281	0.4494
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0009	0.0009
Echinococcus granulosus	geminin	0.0193	0.261	0.3536
Loa Loa (eye worm)	heat shock protein 90	0.0078	0.0868	0.1176
Leishmania major	hypothetical protein, conserved	0.004	0.0281	0.0281
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0022	0.0009	0.0009
Leishmania major	heat shock protein 83-1	0.0078	0.0868	0.0868
Wolbachia endosymbiont of Brugia malayi	heat shock protein 90	0.0063	0.0625	1
Schistosoma mansoni	heat shock protein	0.0032	0.0163	0.0626
Onchocerca volvulus		0.003	0.0126	0.2851
Trypanosoma brucei	heat shock protein, putative	0.0078	0.0868	0.0868
Schistosoma mansoni	heat shock protein	0.0078	0.0868	0.3326
Trypanosoma cruzi	DNA polymerase eta, putative	0.0036	0.0219	0.0219
Trypanosoma cruzi	heat shock protein 85, putative	0.0078	0.0868	0.0868
Trichomonas vaginalis	endoplasmin, putative	0.0048	0.0407	0.4553
Entamoeba histolytica	clathrin heavy chain, putative	0.0069	0.0725	0.1492
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0022	0.0009	0.0012
Plasmodium falciparum	endoplasmin, putative	0.0048	0.0407	0.1081
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0022	0.0009	0.0009
Leishmania major	heat shock protein 83-1	0.0078	0.0868	0.0868
Mycobacterium ulcerans	heat shock protein 90	0.0063	0.0625	1
Entamoeba histolytica	hypothetical protein	0.0041	0.0298	0.0612
Onchocerca volvulus		0.004	0.0281	1
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0022	0.0009	0.0012
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0029	0.0115	0.0155
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0022	0.0009	0.0009
Echinococcus granulosus	dna polymerase kappa	0.0022	0.0009	0.0012
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0009	0.0009
Leishmania major	heat shock protein 83-1	0.0078	0.0868	0.0868
Leishmania major	heat shock protein 83-1	0.0078	0.0868	0.0868
Plasmodium vivax	hypothetical protein, conserved	0.004	0.0281	0.0578
Entamoeba histolytica	hypothetical protein	0.0041	0.0298	0.0612
Mycobacterium tuberculosis	Conserved protein	0.004	0.0281	0.0791
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0255	0.355	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0022	0.0009	0.0012
Mycobacterium tuberculosis	Probable lipase LipD	0.004	0.0281	0.0791
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0041	0.0298	0.0403
Echinococcus multilocularis	endoplasmin	0.0063	0.0625	0.0846
Entamoeba histolytica	clathrin heavy chain, putative	0.0341	0.4858	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0009	0.0009
Trichomonas vaginalis	heat shock protein, putative	0.0048	0.0407	0.4553
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.004	0.0281	0.4494
Trypanosoma cruzi	squalene monooxygenase, putative	0.0679	1	1
Plasmodium vivax	clathrin heavy chain, putative	0.0341	0.4858	1
Echinococcus granulosus	heat shock protein 90	0.0078	0.0868	0.1176
Trypanosoma brucei	DNA polymerase IV, putative	0.0022	0.0009	0.0009
Echinococcus multilocularis	clathrin heavy chain	0.0507	0.7383	1
Trypanosoma brucei	hypothetical protein, conserved	0.004	0.0281	0.0281
Trypanosoma cruzi	Heat shock protein 83, putative	0.0078	0.0868	0.0868
Giardia lamblia	Grp94/Hsp90	0.0063	0.0625	0.3433
Giardia lamblia	Clathrin heavy chain	0.0141	0.182	1
Trypanosoma cruzi	squalene monooxygenase, putative	0.0679	1	1
Schistosoma mansoni	heat shock protein	0.0078	0.0868	0.3326
Trichomonas vaginalis	heat shock protein, putative	0.0078	0.0868	0.9724
Mycobacterium tuberculosis	Conserved protein	0.004	0.0281	0.0791
Trypanosoma cruzi	clathrin heavy chain, putative	0.0069	0.0725	0.0725
Brugia malayi	beta-lactamase family protein	0.004	0.0281	0.038
Trypanosoma brucei	heat shock protein, putative	0.0078	0.0868	0.0868
Plasmodium vivax	heat shock protein 90, putative	0.0032	0.0163	0.0336
Plasmodium falciparum	heat shock protein 90	0.0078	0.0868	0.2307
Mycobacterium tuberculosis	Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G)	0.0063	0.0625	0.176
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0009	0.0009
Trypanosoma cruzi	heat shock protein 85, putative	0.0078	0.0868	0.0868
Trypanosoma cruzi	heat shock protein 85, putative	0.0078	0.0868	0.0868
Echinococcus granulosus	clathrin heavy chain	0.0507	0.7383	1
Trichomonas vaginalis	clathrin heavy chain, putative	0.0069	0.0725	0.8116
Schistosoma mansoni	hypothetical protein	0.0193	0.261	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.0281	0.1076
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0022	0.0009	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0065	0.0088
Mycobacterium tuberculosis	Conserved protein	0.004	0.0281	0.0791
Trypanosoma brucei	heat shock protein 90, putative	0.0078	0.0868	0.0868
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0022	0.0009	0.0009
Leishmania major	clathrin heavy chain, putative	0.0307	0.4345	0.4345
Onchocerca volvulus		0.004	0.0281	1
Toxoplasma gondii	heat shock protein 90, putative	0.0078	0.0868	0.4769
Leishmania major	heat shock protein 83-1	0.0078	0.0868	0.0868
Echinococcus multilocularis	geminin	0.0193	0.261	0.3536
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0063	0.0625	0.3433
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.004	0.0281	0.0791
Entamoeba histolytica	hypothetical protein	0.0041	0.0298	0.0612
Trypanosoma cruzi	heat shock protein 90, putative	0.0046	0.0379	0.0379
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.004	0.0281	0.0791
Trypanosoma brucei	DNA polymerase IV, putative	0.0022	0.0009	0.0009
Entamoeba histolytica	90 kDa heat shock protein, putative	0.0032	0.0163	0.0336
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0009	0.0009
Schistosoma mansoni	protein kinase C mu	0.0029	0.0115	0.0439
Trypanosoma cruzi	heat shock protein 90, putative	0.0063	0.0625	0.0625
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0009	0.0009
Brugia malayi	Hsp90 protein	0.0032	0.0163	0.0221
Brugia malayi	C1-like domain containing protein	0.0029	0.0115	0.0155
Brugia malayi	beta-lactamase family protein	0.004	0.0281	0.038
Toxoplasma gondii	ABC1 family protein	0.004	0.0281	0.1543
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0009	0.0009
Entamoeba histolytica	heat shock protein 90, putative	0.0078	0.0868	0.1787
Toxoplasma gondii	heat shock protein 75, putative	0.0032	0.0163	0.0897
Trichomonas vaginalis	clathrin heavy chain, putative	0.008	0.0893	1
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.004	0.0281	0.0791
Echinococcus granulosus	endoplasmin	0.0063	0.0625	0.0846
Brugia malayi	heat shock protein 90	0.0078	0.0868	0.1176
Plasmodium vivax	heat shock protein, putative	0.0032	0.0163	0.0336
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0009	0.0009
Echinococcus multilocularis	heat shock protein 75 kDa, mitochondrial	0.0032	0.0163	0.0221
Trypanosoma brucei	clathrin heavy chain, putative	0.0307	0.4345	0.4345
Echinococcus multilocularis	beta LACTamase domain containing family member	0.004	0.0281	0.038
Schistosoma mansoni	DNA polymerase eta	0.0051	0.045	0.1724
Trypanosoma cruzi	clathrin heavy chain, putative	0.0069	0.0725	0.0725
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0022	0.0009	0.0024
Leishmania major	heat shock protein 83-1	0.0078	0.0868	0.0868
Trichomonas vaginalis	clathrin heavy chain, putative	0.0069	0.0725	0.8116
Mycobacterium tuberculosis	Probable lipase LipE	0.004	0.0281	0.0791
Leishmania major	heat shock protein 83-1	0.0078	0.0868	0.0868
Leishmania major	heat shock protein 83-1	0.0078	0.0868	0.0868
Loa Loa (eye worm)	hypothetical protein	0.004	0.0281	0.038
Mycobacterium ulcerans	esterase/lipase LipP	0.004	0.0281	0.4494
Loa Loa (eye worm)	beta-lactamase	0.004	0.0281	0.038
Plasmodium vivax	heat shock protein 86, putative	0.0078	0.0868	0.1787
Leishmania major	DNA polymerase eta, putative	0.0051	0.045	0.045
Schistosoma mansoni	transcription factor LCR-F1	0.0041	0.0298	0.114
Mycobacterium leprae	PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G)	0.0063	0.0625	1
Mycobacterium ulcerans	hypothetical protein	0.004	0.0281	0.4494
Trypanosoma cruzi	clathrin heavy chain, putative	0.0307	0.4345	0.4345
Trichomonas vaginalis	penicillin-binding protein, putative	0.004	0.0281	0.3145
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0041	0.0298	0.0403
Echinococcus granulosus	dna polymerase eta	0.0051	0.045	0.0609
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0113	0.0153
Trichomonas vaginalis	heat shock protein, putative	0.0032	0.0163	0.183
Loa Loa (eye worm)	hypothetical protein	0.004	0.0281	0.038
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0026	0.0066	0.009
Loa Loa (eye worm)	heat shock protein 75	0.0032	0.0163	0.0221
Plasmodium falciparum	heat shock protein 90, putative	0.0032	0.0163	0.0434
Entamoeba histolytica	heat shock protein 90, putative	0.0078	0.0868	0.1787
Leishmania major	heat shock protein 83-1	0.0078	0.0868	0.0868
Leishmania major	heat shock protein, putative	0.0032	0.0163	0.0163
Trypanosoma brucei	unspecified product	0.0022	0.0009	0.0009
Loa Loa (eye worm)	hypothetical protein	0.004	0.0281	0.038
Loa Loa (eye worm)	hypothetical protein	0.0051	0.045	0.0609
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0022	0.0009	0.0012
Echinococcus granulosus	heat shock protein 75 kDa mitochondrial	0.0032	0.0163	0.0221
Echinococcus multilocularis	heat shock protein	0.0078	0.0868	0.1176
Loa Loa (eye worm)	hypothetical protein	0.003	0.0126	0.0171
Trichomonas vaginalis	clathrin heavy chain, putative	0.0069	0.0725	0.8116
Leishmania major	DNA polymerase eta, putative	0.0036	0.0219	0.0219
Trypanosoma brucei	clathrin heavy chain	0.0307	0.4345	0.4345
Echinococcus granulosus	heat shock protein 90	0.0063	0.0625	0.0846
Trypanosoma brucei	clathrin heavy chain, putative	0.0069	0.0725	0.0725
Leishmania major	heat shock protein 83-1	0.0078	0.0868	0.0868
Treponema pallidum	heat shock protein 90	0.0063	0.0625	1
Entamoeba histolytica	clathrin heavy chain, putative	0.0272	0.3807	0.7838
Echinococcus multilocularis	heat shock protein 90	0.0063	0.0625	0.0846
Entamoeba histolytica	hypothetical protein	0.0041	0.0298	0.0612
Trypanosoma cruzi	heat shock protein 90, putative	0.0078	0.0868	0.0868
Brugia malayi	ImpB/MucB/SamB family protein	0.0051	0.045	0.0609
Trichomonas vaginalis	DNA polymerase eta, putative	0.0022	0.0009	0.0095
Trypanosoma brucei	DNA polymerase eta, putative	0.0051	0.045	0.045
Plasmodium falciparum	heat shock protein 90, putative	0.0032	0.0163	0.0434
Echinococcus granulosus	beta LACTamase domain containing family member	0.004	0.0281	0.038
Trypanosoma brucei	heat shock protein, putative	0.0078	0.0868	0.0868
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0065	0.0088
Plasmodium falciparum	clathrin heavy chain, putative	0.0269	0.3762	1
Onchocerca volvulus		0.004	0.0281	1
Echinococcus multilocularis	dna polymerase eta	0.0051	0.045	0.0609
Leishmania major	heat shock protein 83-1	0.0078	0.0868	0.0868
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.004	0.0281	0.038
Trypanosoma brucei	heat shock protein, putative	0.0078	0.0868	0.0868
Trypanosoma brucei	heat shock protein, putative	0.0078	0.0868	0.0868
Loa Loa (eye worm)	hypothetical protein	0.004	0.0281	0.038
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0022	0.0009	0.0009
Onchocerca volvulus	Heat shock protein 75 kDa, mitochondrial homolog	0.0032	0.0163	0.4566
Trichomonas vaginalis	heat shock protein, putative	0.0063	0.0625	0.7
Trichomonas vaginalis	penicillin-binding protein, putative	0.004	0.0281	0.3145
Trypanosoma brucei	heat shock protein, putative	0.0078	0.0868	0.0868
Leishmania major	heat shock protein 83-1	0.0078	0.0868	0.0868
Mycobacterium tuberculosis	Probable hydrolase	0.004	0.0281	0.0791
Mycobacterium ulcerans	beta-lactamase	0.004	0.0281	0.4494
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0036	0.0219	0.1205
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0281	0.0281
Plasmodium vivax	endoplasmin, putative	0.0078	0.0868	0.1787
Echinococcus granulosus	heat shock protein heat shock protein 90 alpha	0.0063	0.0625	0.0846
Trichomonas vaginalis	heat shock protein, putative	0.0063	0.0625	0.7
Trichomonas vaginalis	clathrin heavy chain, putative	0.0069	0.0725	0.8116
Loa Loa (eye worm)	hypothetical protein	0.004	0.0281	0.038
Brugia malayi	beta-lactamase	0.004	0.0281	0.038
Trichomonas vaginalis	heat shock protein, putative	0.0063	0.0625	0.7
Trichomonas vaginalis	esterase, putative	0.004	0.0281	0.3145
Toxoplasma gondii	Hsp90 domain-containing protein	0.0032	0.0163	0.0897
Leishmania major	heat shock protein 83-1	0.0078	0.0868	0.0868
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0078	0.0868	0.4769
Loa Loa (eye worm)	endoplasmin	0.0078	0.0868	0.1176
Onchocerca volvulus		0.0029	0.0113	0.2242
Leishmania major	heat shock protein 83-1	0.0078	0.0868	0.0868
Trypanosoma brucei	heat shock protein, putative	0.0078	0.0868	0.0868
Echinococcus multilocularis	dna polymerase kappa	0.0022	0.0009	0.0012
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0009	0.0009
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0022	0.0009	0.0095
Trichomonas vaginalis	clathrin heavy chain, putative	0.0069	0.0725	0.8116
Mycobacterium ulcerans	DNA polymerase IV	0.0022	0.0009	0.0136
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.004	0.0281	0.038
Schistosoma mansoni	endoplasmin	0.0078	0.0868	0.3326
Trypanosoma cruzi	DNA polymerase eta, putative	0.0051	0.045	0.045
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.0281	0.3145
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0022	0.0009	0.0018
Giardia lamblia	DINP protein human, muc B family	0.0022	0.0009	0.0047
Loa Loa (eye worm)	hypothetical protein	0.004	0.0281	0.038
Trypanosoma cruzi	heat shock protein, putative	0.0032	0.0163	0.0163
Trypanosoma brucei	heat shock protein, putative	0.0078	0.0868	0.0868
Brugia malayi	Phorbol esters/diacylglycerol binding domain	0.0029	0.0115	0.0155
Mycobacterium ulcerans	DNA polymerase IV	0.0022	0.0009	0.0136
Leishmania major	lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative	0.0063	0.0625	0.0625
Schistosoma mansoni	hypothetical protein	0.0193	0.261	1
Loa Loa (eye worm)	clathrin	0.0507	0.7383	1
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0022	0.0009	0.0024
Trypanosoma cruzi	heat shock protein 85, putative	0.0063	0.0625	0.0625

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.015 uM	Antiproliferative activity against human NCI-H1975 cells	ChEMBL.	21715165
IC50 (functional)	= 0.024 uM	Antiproliferative activity against human HCT116 cells	ChEMBL.	21715165
IC50 (binding)	= 0.058 uM	Binding affinity to HSP90alpha after 3 hrs by fluorescence polarization assay	ChEMBL.	21715165
Inhibition (ADMET)	= 7 %	Inhibition of CYP2D6	ChEMBL.	21715165
Inhibition (ADMET)	= 27 %	Inhibition of CYP2C9	ChEMBL.	21715165
Inhibition (ADMET)	= 58 %	Inhibition of CYP3A4	ChEMBL.	21715165

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	21715165

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: CHEMBL1807797

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 1026201