TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 497.606 | Formula: C26H31N3O5S
H donors: 5 H acceptors: 5 LogP: 2.77 Rotable bonds: 12
Rule of 5 violations (Lipinski): 1
SMILES: C=CCNC(=O)[C@H]1NC(SC1(C)C)C(=O)[C@H]([C@@H](NC(=O)c1cccc(c1)O)Cc1ccccc1)O
InChi: 1S/C26H31N3O5S/c1-4-13-27-24(34)22-26(2,3)35-25(29-22)21(32)20(31)19(14-16-9-6-5-7-10-16)28-23(33)17-11-8-12-18(30)15-17/h4-12,15,19-20,22,25,29-31H,1,13-14H2,2-3H3,(H,27,34)(H,28,33)/t19-,20-,22+,25?/m0/s1
InChiKey: LIIMBCAKHOJZCD-NAYCILJOSA-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
Human immunodeficiency virus 1	Protease	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	intracisternal A-particle retropepsin (A02 family)	Get druggable targets OG5_131408	All targets in OG5_131408

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Entamoeba histolytica	retroviral aspartyl protease domain-containing protein	Protease	99 aa	102 aa	32.4 %
Entamoeba histolytica	retroviral aspartyl protease domain-containing protein	Protease	99 aa	102 aa	32.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	intermediate filament protein	0.0029	0.0069	0.0138
Echinococcus granulosus	heat shock protein 90	0.0042	0.0136	0.0271
Trypanosoma cruzi	oxidoreductase-like protein, putative	0.0142	0.0646	1
Trypanosoma cruzi	PAS-domain containing phosphoglycerate kinase, putative	0.0121	0.0537	0.8236
Schistosoma mansoni	hypothetical protein	0.0182	0.0852	0.1104
Trypanosoma brucei	heat shock protein, putative	0.0049	0.0173	0.1644
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0019	0.0018	0.0041
Leishmania major	3-oxoacyl-ACP reductase, putative	0.0134	0.0604	0.9255
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	0.008	0.0158
Trichomonas vaginalis	aldo-keto reductase, putative	0.0031	0.008	0.0012
Wolbachia endosymbiont of Brugia malayi	Short-chain alcohol dehydrogenase family enzyme	0.0134	0.0604	0.0453
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0134	0.0604	0.0528
Schistosoma mansoni	hypothetical protein	0.0075	0.0303	0.0392
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0018	0.0036
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0049	0.0173	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0018	0.0036
Plasmodium falciparum	endoplasmin, putative	0.0036	0.0104	0.0037
Mycobacterium ulcerans	acyl carrier protein	0.0056	0.0207	0.0128
Mycobacterium ulcerans	short chain dehydrogenase	0.0134	0.0604	0.0528
Brugia malayi	Nuclear hormone receptor-like 1	0.0019	0.0018	0.0041
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.009	0.0382	0.0759
Trypanosoma brucei	heat shock protein 84, putative	0.0033	0.0088	0.0152
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0019	0.0018	0.0041
Trypanosoma cruzi	Acyl carrier protein, mitochondrial, putative	0.0056	0.0207	0.2908
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	0.008	0.0158
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0019	0.0018	0.0024
Toxoplasma gondii	acyl carrier protein ACP	0.0056	0.0207	0.0131
Trichomonas vaginalis	aldo-keto reductase, putative	0.0031	0.008	0.0012
Chlamydia trachomatis	oxoacy-ACP reductase	0.0134	0.0604	0.0405
Leishmania major	PAS-domain containing phosphoglycerate kinase, putative	0.0121	0.0537	0.8081
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0019	0.0018	0.0006
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0188	0.0882	0.2005
Schistosoma mansoni	lamin	0.0029	0.0069	0.009
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0031	0.008	0.0056
Brugia malayi	cytoplasmic intermediate filament protein	0.0016	0	0.0001
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0031	0.008	0.0158
Leishmania major	pteridine reductase 1	0.0142	0.0646	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	0.008	0.0158
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0019	0.0018	0.0041
Echinococcus multilocularis	netrin receptor unc 5	0.0019	0.0019	0.0039
Echinococcus granulosus	heat shock protein 75 kDa mitochondrial	0.0033	0.0088	0.0175
Toxoplasma gondii	heat shock protein 75, putative	0.0033	0.0088	0.0012
Trypanosoma cruzi	beta-ketoacyl-ACP reductase	0.0134	0.0604	0.9315
Echinococcus multilocularis	carbonyl reductase 1	0.0022	0.0034	0.0068
Leishmania major	oxidoreductase-like protein	0.0142	0.0646	1
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0134	0.0604	0.0528
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0134	0.0604	0.1203
Brugia malayi	Hsp90 protein	0.0033	0.0088	0.0201
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0019	0.0018	0.0036
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0019	0.0018	0.0036
Trichomonas vaginalis	heat shock protein, putative	0.0046	0.0157	0.0091
Echinococcus granulosus	hypothetical protein	0.0031	0.008	0.0158
Echinococcus multilocularis	aldehyde reductase	0.0022	0.0034	0.0067
Mycobacterium ulcerans	3-ketoacyl-ACP reductase	0.0134	0.0604	0.0528
Echinococcus multilocularis	heat shock protein 90	0.0049	0.0173	0.0343
Wolbachia endosymbiont of Brugia malayi	enoyl-ACP reductase	0.1974	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0031	0.008	0.0012
Trypanosoma cruzi	heat shock protein 85, putative	0.0042	0.0136	0.1775
Loa Loa (eye worm)	retinol dehydrogenase 12	0.0134	0.0604	0.1203
Entamoeba histolytica	hypothetical protein	0.0075	0.0303	0.4258
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0019	0.0018	0.0041
Trypanosoma brucei	heat shock protein, putative	0.0049	0.0173	0.1644
Echinococcus granulosus	ecdysone induced protein 78C	0.0019	0.0018	0.0036
Mycobacterium ulcerans	short chain dehydrogenase	0.0134	0.0604	0.0528
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0019	0.0018	0.0041
Mycobacterium tuberculosis	Possible 20-beta-hydroxysteroid dehydrogenase FabG3 (cortisone reductase) ((R)-20-hydroxysteroid dehydrogenase)	0.0134	0.0604	0.0528
Schistosoma mansoni	intracisternal A-particle retropepsin (A02 family)	0.1528	0.7721	1
Leishmania major	heat shock protein 83-1	0.0049	0.0173	0.1691
Wolbachia endosymbiont of Brugia malayi	acyl carrier protein	0.0056	0.0207	0.005
Echinococcus granulosus	carbonyl reductase 1	0.003	0.0076	0.0152
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	0.008	0.0158
Echinococcus multilocularis	transfer RNA-Lys	0.0343	0.1674	0.3324
Schistosoma mansoni	carbonyl reductase	0.003	0.0076	0.0099
Brugia malayi	intermediate filament protein	0.0029	0.0069	0.0157
Mycobacterium ulcerans	oxidoreductase	0.0134	0.0604	0.0528
Schistosoma mansoni	heat shock protein	0.0049	0.0173	0.0224
Leishmania major	heat shock protein 83-1	0.0049	0.0173	0.1691
Schistosoma mansoni	retinoblastoma-binding protein 4 (rbbp4)	0.0016	0.0001	0.0001
Leishmania major	heat shock protein, putative	0.0033	0.0088	0.0207
Echinococcus multilocularis	carbonyl reductase 1	0.003	0.0076	0.0152
Mycobacterium ulcerans	short chain dehydrogenase	0.0142	0.0646	0.0571
Loa Loa (eye worm)	aryl Hydrocarbon receptor Associated protein family member	0.0125	0.0557	0.111
Onchocerca volvulus		0.0023	0.0039	0.0048
Leishmania major	lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative	0.0046	0.0157	0.142
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0066	0.0132
Echinococcus granulosus	jun protein	0.009	0.0382	0.0759
Trypanosoma cruzi	STE group serine/threonine-protein kinase, putative	0.0121	0.0537	0.8236
Trypanosoma cruzi	Heat shock protein 83, putative	0.0049	0.0173	0.2362
Leishmania major	dehydrogenase/oxidoreductase-like protein	0.0134	0.0604	0.9255
Loa Loa (eye worm)	hypothetical protein	0.0882	0.4423	0.8814
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0015	0.003
Onchocerca volvulus	Bile acid receptor homolog	0.0019	0.0018	0.0006
Mycobacterium tuberculosis	Meromycolate extension acyl carrier protein AcpM	0.0056	0.0207	0.0128
Trypanosoma cruzi	heat shock protein 85, putative	0.0049	0.0173	0.2362
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0019	0.0018	0.0041
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0134	0.0604	0.0528
Loa Loa (eye worm)	oxidoreductase	0.0031	0.008	0.0159
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0019	0.0018	0.0024
Schistosoma mansoni	dihydropteridine reductase	0.0134	0.0604	0.0782
Trichomonas vaginalis	aldo-keto reductase, putative	0.0031	0.008	0.0012
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0019	0.0018	0.0041
Brugia malayi	PAS domain containing protein	0.0464	0.229	0.5203
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0019	0.0018	0.0036
Toxoplasma gondii	enoyl-acyl carrier reductase ENR	0.1974	1	1
Leishmania major	heat shock protein 83-1	0.0049	0.0173	0.1691
Trichomonas vaginalis	aldo/keto reductase, putative	0.0031	0.008	0.0012
Onchocerca volvulus		0.0071	0.0283	0.0536
Onchocerca volvulus		0.0031	0.008	0.0129
Toxoplasma gondii	2,4-dienoyl CoA reductase 2, peroxisomal family protein	0.0142	0.0646	0.0574
Echinococcus granulosus	nuclear factor of activated T cells 5	0.0079	0.0326	0.0646
Echinococcus multilocularis	aldo keto reductase	0.0031	0.008	0.0158
Echinococcus granulosus	roundabout 2	0.0018	0.0015	0.003
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0121	0.0537	0.8236
Mycobacterium ulcerans	3-ketoacyl-ACP reductase	0.0134	0.0604	0.0528
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0031	0.008	0.0158
Leishmania major	heat shock protein 83-1	0.0049	0.0173	0.1691
Echinococcus multilocularis	aldo keto reductase	0.0031	0.008	0.0158
Brugia malayi	Steroid receptor seven-up type 2	0.0019	0.0018	0.0041
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0042	0.0136	0.6093
Trypanosoma cruzi	PAS-domain containing phosphoglycerate kinase, putative	0.0121	0.0537	0.8236
Onchocerca volvulus		0.0029	0.0069	0.0108
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0019	0.0018	0.0036
Echinococcus granulosus	endoplasmin	0.0046	0.0157	0.0312
Leishmania major	prostaglandin f synthase, putative	0.0031	0.008	0.0056
Mycobacterium ulcerans	enoyl-(acyl carrier protein) reductase	0.1974	1	1
Echinococcus multilocularis	Aryl hydrocarbon receptor nuclear	0.0125	0.0557	0.1106
Mycobacterium leprae	MEROMYCOLATE EXTENSION ACYL CARRIER PROTEIN ACPM	0.0041	0.0131	0.0097
Leishmania major	heat shock protein 83-1	0.0049	0.0173	0.1691
Trypanosoma cruzi	heat shock protein 90, putative	0.0042	0.0136	0.1775
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0031	0.008	0.0181
Echinococcus granulosus	microtubule associated protein 2	0.0743	0.3713	0.737
Plasmodium vivax	heat shock protein, putative	0.0187	0.0875	0.0794
Trichomonas vaginalis	conserved hypothetical protein	0.0121	0.0537	0.0473
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0019	0.0018	0.0036
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0121	0.0537	0.0473
Mycobacterium ulcerans	short chain dehydrogenase	0.0134	0.0604	0.0528
Schistosoma mansoni	microtubule-associated protein tau	0.0743	0.3713	0.4809
Loa Loa (eye worm)	heat shock protein 90	0.0049	0.0173	0.0344
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0019	0.0018	0.0024
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0019	0.0018	0.0036
Brugia malayi	steroid hormone receptor	0.0019	0.0018	0.0041
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	0.008	0.0158
Trichomonas vaginalis	heat shock protein, putative	0.0046	0.0157	0.0091
Trypanosoma brucei	heat shock protein 90, putative	0.0049	0.0173	0.1644
Loa Loa (eye worm)	hypothetical protein	0.0031	0.008	0.0159
Trypanosoma cruzi	aldo/keto reductase, putative	0.0031	0.008	0.086
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0019	0.0018	0.0024
Trichomonas vaginalis	heat shock protein, putative	0.0036	0.0104	0.0037
Loa Loa (eye worm)	oxidoreductase	0.0134	0.0604	0.1203
Plasmodium falciparum	acyl carrier protein	0.0056	0.0207	0.014
Echinococcus granulosus	aldo keto reductase	0.0031	0.008	0.0158
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0019	0.0018	0.0036
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0019	0.0018	0.0024
Leishmania major	protein kinase, putative	0.0121	0.0537	0.8081
Onchocerca volvulus	Protein ultraspiracle homolog	0.0019	0.0018	0.0006
Mycobacterium tuberculosis	Probable 3-oxoacyl-[acyl-carrier protein] reductase FabG2 (3-ketoacyl-acyl carrier protein reductase)	0.0134	0.0604	0.0528
Loa Loa (eye worm)	oxidoreductase	0.0031	0.008	0.0159
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0134	0.0604	0.1371
Echinococcus granulosus	intermediate filament protein	0.0029	0.0069	0.0137
Brugia malayi	heat shock protein 90	0.0049	0.0173	0.0393
Loa Loa (eye worm)	heat shock protein 75	0.0033	0.0088	0.0176
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0031	0.008	0.0158
Echinococcus multilocularis	heat shock protein 75 kDa, mitochondrial	0.0033	0.0088	0.0175
Brugia malayi	nuclear receptor NHR-88	0.0019	0.0018	0.0041
Brugia malayi	bHLH-PAS transcription factor	0.0343	0.1674	0.3804
Trypanosoma brucei	Heat shock protein 83, putative	0.0049	0.0173	0.1644
Schistosoma mansoni	thyroid hormone receptor	0.0019	0.0018	0.0024
Leishmania major	heat shock protein 83-1	0.0049	0.0173	0.1691
Chlamydia trachomatis	two component regulatory system sensor histidine kinase	0.0128	0.0573	0.0374
Schistosoma mansoni	ankyrin 23/unc44	0.0015	0.0000000045807	0.0000000059327
Echinococcus granulosus	geminin	0.0182	0.0852	0.1691
Plasmodium vivax	acyl carrier protein, putative	0.0056	0.0207	0.0119
Trypanosoma cruzi	heat shock protein 85, putative	0.0049	0.0173	0.2362
Echinococcus multilocularis	Acyl carrier protein, mitochondrial	0.0056	0.0207	0.041
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0019	0.0018	0.0041
Leishmania major	acyl carrier protein, putative	0.0056	0.0207	0.2285
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	0.008	0.0158
Echinococcus granulosus	heat shock protein 90	0.0049	0.0173	0.0343
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0019	0.0018	0.0036
Loa Loa (eye worm)	hypothetical protein	0.0134	0.0604	0.1203
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0019	0.0018	0.0024
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0019	0.0018	0.0036
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0031	0.008	0.0056
Trichomonas vaginalis	conserved hypothetical protein	0.0121	0.0537	0.0473
Trichomonas vaginalis	hypothetical protein	0.1974	1	1
Trypanosoma brucei	Acyl carrier protein, mitochondrial	0.0056	0.0207	0.2241
Toxoplasma gondii	3-ketoacyl-(acyl-carrier-protein) reductase	0.0134	0.0604	0.0531
Treponema pallidum	acyl carrier protein	0.0056	0.0207	1
Echinococcus granulosus	lamin dm0	0.0029	0.0069	0.0137
Loa Loa (eye worm)	acyl carrier protein	0.0056	0.0207	0.0412
Mycobacterium ulcerans	short chain dehydrogenase	0.0134	0.0604	0.0528
Brugia malayi	Endoplasmin precursor	0.0049	0.0173	0.0393
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0019	0.0018	0.0036
Mycobacterium ulcerans	heat shock protein 90	0.0046	0.0157	0.0078
Echinococcus multilocularis	geminin	0.0182	0.0852	0.1691
Trichomonas vaginalis	adenylate cyclase, type VII, putative	0.0121	0.0537	0.0473
Toxoplasma gondii	Hsp90 domain-containing protein	0.0187	0.0875	0.0805
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0031	0.008	0.0012
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.003	0.0076	0.0174
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0031	0.008	0.0046
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0134	0.0604	0.0528
Mycobacterium ulcerans	3-ketoacyl-ACP reductase	0.0134	0.0604	0.0528
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	0.008	0.0158
Mycobacterium ulcerans	short chain dehydrogenase	0.0134	0.0604	0.0528
Mycobacterium leprae	3-OXOACYL-[ACYL-CARRIER PROTEIN] REDUCTASE FABG1 (3-KETOACYL-ACYL CARRIER PROTEIN REDUCTASE) (MYCOLIC ACID BIOSYNTHESIS A PROTEI	0.0134	0.0604	0.0572
Trichomonas vaginalis	guanylate cyclase, putative	0.0121	0.0537	0.0473
Trichomonas vaginalis	aldo-keto reductase, putative	0.0031	0.008	0.0012
Trichomonas vaginalis	adenylate cyclase, putative	0.0121	0.0537	0.0473
Loa Loa (eye worm)	hypothetical protein	0.0121	0.0537	0.107
Echinococcus granulosus	carbonyl reductase 1	0.003	0.0076	0.0152
Schistosoma mansoni	pol-related	0.0031	0.008	0.0103
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0188	0.0882	0.1759
Trichomonas vaginalis	aldo-keto reductase, putative	0.0031	0.008	0.0012
Leishmania major	dehydrogenase/oxidoreductase-like protein	0.0134	0.0604	0.9255
Mycobacterium ulcerans	short chain dehydrogenase	0.0134	0.0604	0.0528
Entamoeba histolytica	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0134	0.0604	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	0.008	0.0158
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0019	0.0018	0.0036
Loa Loa (eye worm)	steroid hormone receptor	0.0019	0.0018	0.0036
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0019	0.0018	0.0024
Schistosoma mansoni	thyroid hormone receptor	0.0019	0.0018	0.0024
Brugia malayi	hypothetical protein	0.0071	0.0283	0.0644
Echinococcus multilocularis	nuclear factor of activated T cells 5	0.0079	0.0326	0.0646
Trypanosoma cruzi	heat shock protein, putative	0.0033	0.0088	0.0998
Onchocerca volvulus		0.0019	0.0018	0.0006
Onchocerca volvulus		0.0347	0.1695	0.3358
Schistosoma mansoni	transcription factor LCR-F1	0.0075	0.0303	0.0392
Plasmodium falciparum	heat shock protein 90	0.0049	0.0173	0.0106
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0019	0.0018	0.0036
Schistosoma mansoni	family A2 unassigned peptidase (A02 family)	0.0278	0.1339	0.1734
Echinococcus granulosus	aryl hydrocarbon receptor	0.1002	0.5038	1
Schistosoma mansoni	retinoic acid receptor RXR	0.0019	0.0018	0.0024
Schistosoma mansoni	jun-related protein	0.0073	0.0296	0.0383
Trypanosoma cruzi	beta-ketoacyl-ACP reductase	0.0134	0.0604	0.9315
Entamoeba histolytica	heat shock protein 90, putative	0.0049	0.0173	0.1777
Trypanosoma brucei	heat shock protein 90, putative	0.0049	0.0173	0.1644
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0019	0.0018	0.0041
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0031	0.008	0.0158
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0031	0.008	0.0158
Onchocerca volvulus		0.0998	0.5018	1
Mycobacterium ulcerans	3-oxoacyl-ACP reductase	0.0134	0.0604	0.0528
Leishmania major	heat shock protein 83-1	0.0049	0.0173	0.1691
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0134	0.0604	0.1371
Mycobacterium leprae	NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE)	0.1974	1	1
Toxoplasma gondii	heat shock protein HSP90	0.0049	0.0173	0.0097
Leishmania major	heat shock protein 83-1	0.0049	0.0173	0.1691
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0121	0.0537	0.8236
Mycobacterium tuberculosis	Probable dehydrogenase/reductase	0.0134	0.0604	0.0528
Loa Loa (eye worm)	oxidoreductase	0.0031	0.008	0.0159
Schistosoma mansoni	RAR-like nuclear receptor	0.0019	0.0018	0.0024
Trichomonas vaginalis	soluble guanylate cyclase gcy, putative	0.0121	0.0537	0.0473
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0019	0.0018	0.0036
Mycobacterium ulcerans	short chain dehydrogenase	0.0134	0.0604	0.0528
Schistosoma mansoni	acyl carrier protein	0.0056	0.0207	0.0268
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0018	0.0036
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0134	0.0604	0.0528
Plasmodium vivax	heat shock protein 86, putative	0.0049	0.0173	0.0085
Echinococcus multilocularis	carbonyl reductase 1	0.0022	0.0034	0.0068
Mycobacterium ulcerans	short chain dehydrogenase	0.0134	0.0604	0.0528
Trichomonas vaginalis	conserved hypothetical protein	0.0121	0.0537	0.0473
Trichomonas vaginalis	aldo-keto reductase, putative	0.0031	0.008	0.0012
Schistosoma mansoni	endoplasmin	0.0049	0.0173	0.0224
Trypanosoma brucei	beta-ketoacyl-ACP reductase	0.0134	0.0604	0.9251
Mycobacterium leprae	Possible regulatory protein	0.0121	0.0537	0.0505
Echinococcus granulosus	PP-binding domain containing protein	0.0041	0.0131	0.0259
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0019	0.0018	0.0036
Brugia malayi	MH2 domain containing protein	0.0128	0.0577	0.1311
Mycobacterium ulcerans	short chain dehydrogenase	0.0134	0.0604	0.0528
Brugia malayi	Intermediate filament tail domain containing protein	0.0029	0.0069	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0018	0.0036
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	0.008	0.0158
Entamoeba histolytica	hypothetical protein	0.0075	0.0303	0.4258
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0075	0.0303	0.0601
Trichomonas vaginalis	aldo-keto reductase, putative	0.0031	0.008	0.0012
Onchocerca volvulus		0.0134	0.0604	0.1176
Mycobacterium tuberculosis	NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase)	0.1974	1	1
Schistosoma mansoni	carbonyl reductase	0.003	0.0076	0.0099
Schistosoma mansoni	aldo-keto reductase	0.0031	0.008	0.0103
Echinococcus granulosus	ankyrin repeat and death domain containing protein	0.0015	0.0000000045807	0.0000000090918
Echinococcus multilocularis	ecdysone induced protein 78C	0.0019	0.0018	0.0036
Leishmania major	heat shock protein 83-1	0.0049	0.0173	0.1691
Loa Loa (eye worm)	oxidoreductase	0.0031	0.008	0.0159
Leishmania major	heat shock protein 83-1	0.0049	0.0173	0.1691
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0031	0.008	0.0181
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0019	0.0019	0.0044
Echinococcus granulosus	FTZ F1 alpha	0.0019	0.0018	0.0036
Echinococcus multilocularis	jun protein	0.009	0.0382	0.0759
Leishmania major	heat shock protein 83-1	0.0049	0.0173	0.1691
Onchocerca volvulus		0.0031	0.008	0.0129
Mycobacterium leprae	POSSIBLE OXIDOREDUCTASE	0.0134	0.0604	0.0572
Mycobacterium tuberculosis	Probable oxidoreductase	0.0142	0.0646	0.0571
Toxoplasma gondii	heat shock protein 90, putative	0.0049	0.0173	0.0097
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0029	0.0069	0.0138
Echinococcus multilocularis	lamin dm0	0.0029	0.0069	0.0137
Mycobacterium ulcerans	20-beta-hydroxysteroid dehydrogenase FabG3	0.0134	0.0604	0.0528
Schistosoma mansoni	3-oxoacyl-[ACP] reductase	0.0134	0.0604	0.0782
Trypanosoma brucei	heat shock protein, putative	0.0049	0.0173	0.1644
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0019	0.0018	0.0036
Echinococcus granulosus	heat shock protein heat shock protein 90 alpha	0.0042	0.0136	0.0271
Onchocerca volvulus		0.0031	0.008	0.0129
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0019	0.0018	0.0036
Trichomonas vaginalis	aldo-keto reductase, putative	0.0031	0.008	0.0012
Schistosoma mansoni	aryl hydrocarbon receptor	0.1346	0.6792	0.8796
Onchocerca volvulus		0.0142	0.0646	0.1261
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0134	0.0604	0.0528
Schistosoma mansoni	single-minded	0.0464	0.229	0.2966
Schistosoma mansoni	netrin receptor unc5	0.0019	0.0019	0.0025
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0121	0.0537	0.0473
Onchocerca volvulus		0.0031	0.008	0.0129
Leishmania major	heat shock protein 83-1	0.0049	0.0173	0.1691
Loa Loa (eye worm)	hypothetical protein	0.0998	0.5018	1
Brugia malayi	hypothetical protein	0.0121	0.0537	0.1219
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0019	0.0018	0.0036
Plasmodium vivax	3-oxoacyl-[acyl-carrier-protein] reductase, putative	0.0134	0.0604	0.052
Trichomonas vaginalis	aldo-keto reductase, putative	0.0031	0.008	0.0012
Echinococcus multilocularis	Ankyrin	0.0016	0.0001	0.0001
Onchocerca volvulus	Tyrosine kinase homolog	0.0176	0.0819	0.1606
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0031	0.008	0.0158
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0019	0.0018	0.0036
Onchocerca volvulus		0.0031	0.008	0.0129
Trichomonas vaginalis	aldo-keto reductase, putative	0.0031	0.008	0.0012
Brugia malayi	ecdysteroid receptor	0.0019	0.0018	0.0041
Mycobacterium ulcerans	putative regulatory protein	0.0343	0.1674	0.1608
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0019	0.0018	0.0041
Onchocerca volvulus		0.003	0.0076	0.0122
Trypanosoma brucei	heat shock protein, putative	0.0049	0.0173	0.1644
Brugia malayi	photoreceptor-specific nuclear receptor	0.0019	0.0018	0.0041
Entamoeba histolytica	90 kDa heat shock protein, putative	0.0033	0.0088	0.0164
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0019	0.0018	0.0041
Trichomonas vaginalis	aldo/keto reductase, putative	0.0031	0.008	0.0012
Entamoeba histolytica	hypothetical protein	0.0075	0.0303	0.4258
Plasmodium vivax	endoplasmin, putative	0.0049	0.0173	0.0085
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0031	0.008	0.0012
Echinococcus granulosus	aldo keto reductase	0.0031	0.008	0.0158
Trypanosoma brucei	heat shock protein, putative	0.0049	0.0173	0.1644
Trypanosoma cruzi	heat shock protein 85, putative	0.0049	0.0173	0.2362
Leishmania major	heat shock protein 83-1	0.0049	0.0173	0.1691
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.009	0.0382	0.0759
Trypanosoma brucei	oxidoreductase-like protein	0.0142	0.0646	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0019	0.0018	0.0041
Echinococcus granulosus	carbonyl reductase 1	0.0022	0.0034	0.0068
Toxoplasma gondii	short chain dehydrogenase family protein, putative	0.0134	0.0604	0.0531
Onchocerca volvulus		0.0029	0.0069	0.0108
Brugia malayi	aryl hydrocarbon receptor AHR-1	0.0878	0.4402	1
Giardia lamblia	Grp94/Hsp90	0.0046	0.0157	0.8339
Echinococcus granulosus	carbonyl reductase 1	0.003	0.0076	0.0152
Mycobacterium tuberculosis	Possible oxidoreductase	0.0134	0.0604	0.0528
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0031	0.008	0.0181
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0069	0.0138
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0019	0.0018	0.0041
Echinococcus granulosus	lamin	0.0029	0.0069	0.0137
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0015	0.003
Echinococcus granulosus	Ankyrin	0.0016	0.0001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0018	0.0036
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0018	0.0036
Schistosoma mansoni	endoplasmin	0.0049	0.0173	0.0224
Mycobacterium ulcerans	3-ketoacyl-ACP reductase	0.0134	0.0604	0.0528
Plasmodium vivax	enoyl-acyl carrier protein reductase	0.1974	1	1
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0134	0.0604	0.0528
Entamoeba histolytica	heat shock protein 90, putative	0.0049	0.0173	0.1777
Echinococcus granulosus	Aryl hydrocarbon receptor nuclear	0.0125	0.0557	0.1106
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0142	0.0646	0.0571
Trypanosoma brucei	heat shock protein, putative	0.0049	0.0173	0.1644
Loa Loa (eye worm)	MH2 domain-containing protein	0.0128	0.0577	0.115
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0019	0.0018	0.0036
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0018	0.0036
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0031	0.008	0.0012
Toxoplasma gondii	aldose reductase, putative	0.0031	0.008	0.0003
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0121	0.0537	0.0473
Schistosoma mansoni	hypothetical protein	0.0182	0.0852	0.1104
Trypanosoma brucei	heat shock protein, putative	0.0049	0.0173	0.1644
Echinococcus multilocularis	lamin	0.0029	0.0069	0.0137
Echinococcus multilocularis	carbonyl reductase 1	0.003	0.0076	0.0152
Brugia malayi	hypothetical protein	0.0075	0.0303	0.0688
Onchocerca volvulus		0.0173	0.0804	0.1576
Trypanosoma cruzi	heat shock protein 90, putative	0.0049	0.0173	0.2362
Echinococcus multilocularis	heat shock protein	0.0049	0.0173	0.0343
Trypanosoma cruzi	aldo-keto reductase	0.0031	0.008	0.086
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0031	0.008	0.0158
Onchocerca volvulus		0.0031	0.008	0.0129
Schistosoma mansoni	intermediate filament proteins	0.0029	0.0069	0.009
Echinococcus multilocularis	endoplasmin	0.0046	0.0157	0.0312
Echinococcus granulosus	aldehyde reductase	0.0022	0.0034	0.0067
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0031	0.008	0.0181
Loa Loa (eye worm)	transcription factor SMAD2	0.0128	0.0577	0.115
Loa Loa (eye worm)	hypothetical protein	0.0088	0.037	0.0737
Leishmania major	heat shock protein 83-1	0.0049	0.0173	0.1691
Echinococcus multilocularis	roundabout 2	0.0018	0.0015	0.003
Trypanosoma cruzi	STE group serine/threonine-protein kinase, putative	0.0121	0.0537	0.8236
Schistosoma mansoni	carbonyl reductase	0.0022	0.0034	0.0044
Echinococcus multilocularis	heat shock protein 90	0.0042	0.0136	0.0271
Schistosoma mansoni	coup transcription factor	0.0019	0.0018	0.0024
Leishmania major	protein kinase, putative	0.0121	0.0537	0.8081
Mycobacterium ulcerans	short chain dehydrogenase	0.0134	0.0604	0.0528
Leishmania major	heat shock protein 83-1	0.0049	0.0173	0.1691
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0031	0.008	0.0158
Echinococcus multilocularis	3 oxoacyl acyl carrier protein reductase	0.0134	0.0604	0.1198
Echinococcus granulosus	3 oxoacyl acyl carrier protein reductase	0.0134	0.0604	0.1198
Trichomonas vaginalis	aldo-keto reductase, putative	0.0031	0.008	0.0012
Echinococcus multilocularis	aldo keto reductase	0.0031	0.008	0.0158
Mycobacterium ulcerans	3-oxoacyl-ACP reductase	0.0134	0.0604	0.0528
Mycobacterium leprae	PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G)	0.0046	0.0157	0.0124
Leishmania major	aldo-keto reductase-like protein	0.0031	0.008	0.0056
Trypanosoma cruzi	short chain dehydrogenase, putative	0.003	0.0076	0.0808
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0001	0.0001
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0031	0.008	0.0158
Mycobacterium ulcerans	3-alpha-hydroxysteroid dehydrogenase	0.0142	0.0646	0.0571
Brugia malayi	nuclear hormone receptor	0.0019	0.0018	0.0041
Loa Loa (eye worm)	hypothetical protein	0.0878	0.4402	0.8773
Loa Loa (eye worm)	oxidoreductase	0.0031	0.008	0.0159
Brugia malayi	acyl carrier protein, mitochondrial precursor, putative	0.0056	0.0207	0.0469
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	0.008	0.0158
Mycobacterium ulcerans	short chain dehydrogenase	0.0134	0.0604	0.0528
Echinococcus multilocularis	musashi	0.0029	0.0069	0.0137
Trypanosoma brucei	pteridine reductase 1	0.0134	0.0604	0.9251
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0019	0.0018	0.0036
Plasmodium falciparum	3-oxoacyl-[acyl-carrier-protein] reductase	0.0134	0.0604	0.054
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0075	0.0303	0.0601
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	0.008	0.0158
Trichomonas vaginalis	heat shock protein, putative	0.0042	0.0136	0.007
Loa Loa (eye worm)	endoplasmin	0.0049	0.0173	0.0344
Echinococcus multilocularis	microtubule associated protein 2	0.0743	0.3713	0.737
Plasmodium falciparum	enoyl-acyl carrier reductase	0.1974	1	1
Echinococcus multilocularis	aryl hydrocarbon receptor	0.1002	0.5038	1
Leishmania major	heat shock protein 83-1	0.0049	0.0173	0.1691
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0142	0.0646	0.0571
Schistosoma mansoni	hypothetical protein	0.0073	0.0296	0.0383
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0018	0.0036
Trypanosoma brucei	heat shock protein, putative	0.0049	0.0173	0.1644
Echinococcus granulosus	netrin receptor unc 5	0.0019	0.0019	0.0039
Echinococcus granulosus	aldo keto reductase	0.0031	0.008	0.0158
Echinococcus granulosus	carbonyl reductase 1	0.003	0.0076	0.0152
Schistosoma mansoni	heat shock protein	0.0033	0.0088	0.0114
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0134	0.0604	0.0528
Brugia malayi	bZIP transcription factor family protein	0.009	0.0382	0.0869
Trichomonas vaginalis	guanylate cyclase, putative	0.0121	0.0537	0.0473
Schistosoma mansoni	nuclear hormone receptor	0.0019	0.0018	0.0024
Trypanosoma cruzi	short chain dehydrogenase, putative	0.003	0.0076	0.0808
Trichomonas vaginalis	endoplasmin, putative	0.0036	0.0104	0.0037
Echinococcus multilocularis	aldo keto reductase	0.0031	0.008	0.0158
Onchocerca volvulus	Heat shock protein 75 kDa, mitochondrial homolog	0.0033	0.0088	0.0146
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0016	0	0.0001
Echinococcus granulosus	acyl carrier protein mitochondrial	0.0056	0.0207	0.041
Trichomonas vaginalis	heat shock protein, putative	0.0049	0.0173	0.0106
Echinococcus granulosus	heat shock protein	0.0049	0.0173	0.0343
Schistosoma mansoni	lamin	0.0029	0.0069	0.009
Plasmodium falciparum	heat shock protein 90, putative	0.0187	0.0875	0.0813
Leishmania major	heat shock protein 83-1	0.0049	0.0173	0.1691
Echinococcus granulosus	single minded 2	0.0343	0.1674	0.3324
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0019	0.0018	0.0036
Schistosoma mansoni	carbonyl reductase	0.003	0.0076	0.0099
Mycobacterium tuberculosis	Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G)	0.0046	0.0157	0.0078
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0134	0.0604	0.0528
Trichomonas vaginalis	aldo-keto reductase, putative	0.0031	0.008	0.0012
Schistosoma mansoni	aldo-keto reductase	0.0031	0.008	0.0103
Echinococcus multilocularis	carbonyl reductase 1	0.003	0.0076	0.0152
Entamoeba histolytica	hypothetical protein	0.0075	0.0303	0.4258
Schistosoma mansoni	heat shock protein	0.0049	0.0173	0.0224
Mycobacterium tuberculosis	Possible oxidoreductase	0.0134	0.0604	0.0528
Mycobacterium ulcerans	3-ketoacyl-ACP reductase	0.0134	0.0604	0.0528
Echinococcus granulosus	PP-binding domain containing protein	0.0041	0.0131	0.0259
Echinococcus multilocularis	carbonyl reductase 1	0.003	0.0076	0.0152
Echinococcus multilocularis	FTZ F1 alpha	0.0019	0.0018	0.0036

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 34 nM	Antiviral activity against protease inhibitor-resistant HIV1 isolate	ChEMBL.	17900913
Ki (binding)	= 0.1 nM	Inhibition of HIV1 protease mutant	ChEMBL.	17900913
Ki (binding)	= 0.1 nM	Inhibition of HIV1 protease	ChEMBL.	17900913
Ki (binding)	= 0.1 nM	Inhibition of HIV1 protease mutant	ChEMBL.	17900913
Ki (binding)	= 0.1 nM	Inhibition of HIV1 protease	ChEMBL.	17900913

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: CHEMBL254841

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 502291