TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 606.797 | Formula: C36H34N2O3S2
H donors: 0 H acceptors: 1 LogP: 7.02 Rotable bonds: 6
Rule of 5 violations (Lipinski): 2
SMILES: O=C1N(CC#Cc2cscc2)[C@H](Cc2ccccc2)[C@H]2[C@H]([C@H](N1CC#Cc1cscc1)Cc1ccccc1)OC(O2)(C)C
InChi: 1S/C36H34N2O3S2/c1-36(2)40-33-31(23-27-11-5-3-6-12-27)37(19-9-15-29-17-21-42-25-29)35(39)38(20-10-16-30-18-22-43-26-30)32(34(33)41-36)24-28-13-7-4-8-14-28/h3-8,11-14,17-18,21-22,25-26,31-34H,19-20,23-24H2,1-2H3/t31-,32-,33+,34+/m1/s1
InChiKey: YJVFAOAZOLDMFM-WZJLIZBTSA-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	Human immunodeficiency virus type 1 protease	Starlite/ChEMBL	No 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	Human immunodeficiency virus type 1 protease	99 aa	103 aa	31.1 %
Giardia lamblia	DNA-directed RNA polymerase subunit D	Human immunodeficiency virus type 1 protease	99 aa	90 aa	27.8 %
Candida albicans	dethiobiotin synthetase	Human immunodeficiency virus type 1 protease	99 aa	90 aa	22.2 %
Echinococcus multilocularis	Chromobox protein 3	Human immunodeficiency virus type 1 protease	99 aa	95 aa	28.4 %
Candida albicans	dethiobiotin synthetase	Human immunodeficiency virus type 1 protease	99 aa	90 aa	22.2 %
Entamoeba histolytica	retroviral aspartyl protease domain-containing protein	Human immunodeficiency virus type 1 protease	99 aa	103 aa	31.1 %
Mycobacterium leprae	Hypothetical protein	Human immunodeficiency virus type 1 protease	99 aa	86 aa	27.9 %
Trypanosoma brucei	variant surface glycoprotein (VSG), putative	Human immunodeficiency virus type 1 protease	99 aa	80 aa	27.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium ulcerans	hypothetical protein	0.0106	0.0549	1
Trypanosoma brucei	trypanothione reductase	0.0061	0.0255	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0061	0.0255	1
Onchocerca volvulus	Peroxidase homolog	0.0268	0.163	1
Onchocerca volvulus		0.0031	0.0052	0.0247
Entamoeba histolytica	aldose reductase, putative	0.0031	0.0052	0.5
Echinococcus multilocularis	voltage dependent calcium channel type d subunit	0.0075	0.0345	0.2057
Entamoeba histolytica	aldose reductase, putative	0.0031	0.0052	0.5
Onchocerca volvulus		0.0268	0.163	1
Loa Loa (eye worm)	Notch2	0.0025	0.0012	0.0075
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0031	0.0052	0.0061
Loa Loa (eye worm)	glutathione reductase	0.0061	0.0255	0.1563
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0012	0.0075
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0012	0.0075
Trichomonas vaginalis	aldo/keto reductase, putative	0.0031	0.0052	0.5
Onchocerca volvulus	Chorion peroxidase homolog	0.0268	0.163	1
Brugia malayi	Animal haem peroxidase family protein	0.0268	0.163	1
Schistosoma mansoni	high voltage-activated calcium channel Cav1	0.0075	0.0345	0.0333
Plasmodium falciparum	glutathione reductase	0.0061	0.0255	0.5
Loa Loa (eye worm)	thioredoxin reductase	0.0061	0.0255	0.1563
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0069	0.0303	0.0291
Loa Loa (eye worm)	notch protein	0.0025	0.0012	0.0075
Echinococcus granulosus	aldo keto reductase	0.0031	0.0052	0.0061
Plasmodium vivax	glutathione reductase, putative	0.0061	0.0255	0.5
Echinococcus multilocularis	aldo keto reductase	0.0031	0.0052	0.0247
Leishmania major	trypanothione reductase	0.0061	0.0255	1
Brugia malayi	Animal haem peroxidase family protein	0.0268	0.163	1
Loa Loa (eye worm)	hypothetical protein	0.0268	0.163	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0031	0.0052	0.5
Schistosoma mansoni	family A2 unassigned peptidase (A02 family)	0.0278	0.1694	0.1683
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0061	0.0255	1
Echinococcus granulosus	voltage dependent calcium channel type d subunit\|voltage dependent calcium channel\|voltage dependent L type calcium channel subu	0.0075	0.0345	0.051
Giardia lamblia	Aldose reductase	0.0031	0.0052	1
Trypanosoma cruzi	aldo-keto reductase	0.0031	0.0052	0.1339
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	0.0052	0.0247
Trichomonas vaginalis	aldo-keto reductase, putative	0.0031	0.0052	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0031	0.0052	0.0061
Echinococcus multilocularis	acetylcholinesterase	0.0069	0.0303	0.1797
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0012	0.0075
Brugia malayi	glutathione reductase	0.0061	0.0255	0.1499
Echinococcus granulosus	voltage dependent calcium channel	0.0026	0.0021	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0012	0.0075
Trichomonas vaginalis	aldo-keto reductase, putative	0.0031	0.0052	0.5
Echinococcus multilocularis	aldo keto reductase	0.0031	0.0052	0.0247
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0012	0.0075
Loa Loa (eye worm)	hypothetical protein	0.0268	0.163	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	0.0052	0.0247
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0031	0.0052	0.0061
Trichomonas vaginalis	aldo-keto reductase, putative	0.0031	0.0052	0.5
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0012	0.0075
Echinococcus multilocularis	voltage dependent L type calcium channel subunit	0.0075	0.0345	0.2057
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0345	0.2116
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0012	0.0075
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0031	0.0052	0.0247
Echinococcus multilocularis	peroxidasin	0.0268	0.163	1
Echinococcus granulosus	voltage dependent calcium channel	0.0075	0.0345	0.051
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	0.0052	0.0247
Brugia malayi	Peroxidasin	0.0268	0.163	1
Echinococcus multilocularis	voltage dependent calcium channel type d subunit	0.0075	0.0345	0.2057
Echinococcus granulosus	peroxidasin	0.0268	0.163	0.2482
Loa Loa (eye worm)	animal heme peroxidase	0.0268	0.163	1
Schistosoma mansoni	peroxidasin	0.0268	0.163	0.162
Schistosoma mansoni	aldo-keto reductase	0.0031	0.0052	0.004
Echinococcus multilocularis	carboxylesterase 5A	0.0069	0.0303	0.1797
Trichomonas vaginalis	aldo-keto reductase, putative	0.0031	0.0052	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0031	0.0052	0.5
Onchocerca volvulus		0.0031	0.0052	0.0247
Onchocerca volvulus	Peroxidasin homolog	0.0268	0.163	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0012	0.0075
Echinococcus granulosus	aldo keto reductase	0.0031	0.0052	0.0061
Loa Loa (eye worm)	animal heme peroxidase	0.0268	0.163	1
Echinococcus granulosus	thioredoxin glutathione reductase	0.0061	0.0255	0.0372
Onchocerca volvulus		0.0031	0.0052	0.0247
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0012	0.0075
Entamoeba histolytica	aldose reductase, putative	0.0031	0.0052	0.5
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0031	0.0052	0.5
Echinococcus multilocularis	aldo keto reductase	0.0031	0.0052	0.0247
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	0.0052	0.0247
Onchocerca volvulus	Peroxidase homolog	0.0268	0.163	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0012	0.0075
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0021	0.0128
Loa Loa (eye worm)	oxidoreductase	0.0031	0.0052	0.032
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0303	0.1859
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0052	0.032
Loa Loa (eye worm)	oxidoreductase	0.0031	0.0052	0.032
Onchocerca volvulus		0.0031	0.0052	0.0247
Trichomonas vaginalis	aldo-keto reductase, putative	0.0031	0.0052	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0031	0.0052	0.5
Loa Loa (eye worm)	voltage-dependent calcium channel	0.0026	0.0021	0.0128
Loa Loa (eye worm)	oxidoreductase	0.0031	0.0052	0.032
Loa Loa (eye worm)	acetylcholinesterase 1	0.0069	0.0303	0.1859
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0303	0.1859
Loa Loa (eye worm)	calcium channel	0.0075	0.0345	0.2116
Echinococcus granulosus	voltage dependent L type calcium channel subunit\|voltage dependent calcium channel	0.0075	0.0345	0.051
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0031	0.0052	0.0061
Onchocerca volvulus	Dual oxidase homolog	0.0268	0.163	1
Loa Loa (eye worm)	hypothetical protein	0.0268	0.163	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0031	0.0052	0.0061
Brugia malayi	Blistered cuticle protein 3	0.0268	0.163	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	0.0052	0.0247
Echinococcus multilocularis	aldo keto reductase	0.0031	0.0052	0.0247
Brugia malayi	Animal haem peroxidase family protein	0.0268	0.163	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0031	0.0052	0.5
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0031	0.0052	0.0247
Echinococcus granulosus	aldo keto reductase	0.0031	0.0052	0.0061
Schistosoma mansoni	voltage-gated cation channel	0.0075	0.0345	0.0333
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0031	0.0052	0.0061
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0031	0.0052	0.0061
Trypanosoma cruzi	aldo/keto reductase, putative	0.0031	0.0052	0.1339
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0012	0.0075
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0012	0.0075
Loa Loa (eye worm)	hypothetical protein	0.0268	0.163	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0031	0.0052	0.5
Plasmodium vivax	thioredoxin reductase, putative	0.0061	0.0255	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0031	0.0052	0.5
Echinococcus granulosus	Solute carrier family 22 5	0.1006	0.6531	1
Loa Loa (eye worm)	oxidoreductase	0.0031	0.0052	0.032
Echinococcus multilocularis	voltage dependent L type calcium channel subunit	0.0075	0.0345	0.2057
Loa Loa (eye worm)	animal heme peroxidase	0.0268	0.163	1
Loa Loa (eye worm)	hypothetical protein	0.0268	0.163	1
Echinococcus multilocularis	voltage dependent calcium channel	0.0075	0.0345	0.2057
Toxoplasma gondii	thioredoxin reductase	0.0061	0.0255	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0012	0.0075
Trichomonas vaginalis	aldo/keto reductase, putative	0.0031	0.0052	0.5
Loa Loa (eye worm)	hypothetical protein	0.0268	0.163	1
Onchocerca volvulus	Peroxidasin homolog	0.0268	0.163	1
Loa Loa (eye worm)	hypothetical protein	0.0268	0.163	1
Onchocerca volvulus		0.0268	0.163	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0031	0.0052	0.0247
Loa Loa (eye worm)	hypothetical protein	0.0268	0.163	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	0.0052	0.0247
Schistosoma mansoni	high voltage-activated calcium channel Cav2A	0.0075	0.0345	0.0333
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0031	0.0052	0.0061
Brugia malayi	hypothetical protein	0.0268	0.163	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	0.0052	0.0247
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0012	0.0075
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0031	0.0052	0.5
Schistosoma mansoni	peroxidasin	0.0268	0.163	0.162
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	0.0052	0.0247
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	0.0052	0.0247
Echinococcus granulosus	acetylcholinesterase	0.0069	0.0303	0.0446
Echinococcus granulosus	carboxylesterase 5A	0.0069	0.0303	0.0446
Onchocerca volvulus		0.0268	0.163	1
Loa Loa (eye worm)	animal heme peroxidase	0.0268	0.163	1
Schistosoma mansoni	pol-related	0.0031	0.0052	0.004
Brugia malayi	Carboxylesterase family protein	0.0069	0.0303	0.1797
Brugia malayi	Animal haem peroxidase family protein	0.0268	0.163	1
Brugia malayi	Carboxylesterase family protein	0.0069	0.0303	0.1797
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0012	0.0075
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0031	0.0052	0.0247
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0012	0.0075
Trichomonas vaginalis	aldo-keto reductase, putative	0.0031	0.0052	0.5
Echinococcus multilocularis	acetylcholinesterase	0.0069	0.0303	0.1797
Loa Loa (eye worm)	hypothetical protein	0.0268	0.163	1
Giardia lamblia	Aldose reductase	0.0031	0.0052	1
Onchocerca volvulus		0.0031	0.0052	0.0247
Loa Loa (eye worm)	carboxylesterase	0.0069	0.0303	0.1859
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0012	0.0075
Plasmodium falciparum	thioredoxin reductase	0.0061	0.0255	0.5
Toxoplasma gondii	transporter, cation channel family protein	0.0026	0.0021	0.082
Loa Loa (eye worm)	hypothetical protein	0.0268	0.163	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0031	0.0052	0.5
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0012	0.0075
Trypanosoma brucei	prostaglandin f synthase	0.0031	0.0052	0.1339
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0012	0.0075
Echinococcus granulosus	hypothetical protein	0.0031	0.0052	0.0061
Brugia malayi	Animal haem peroxidase family protein	0.0268	0.163	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0012	0.0075
Trichomonas vaginalis	aldo-keto reductase, putative	0.0031	0.0052	0.5
Echinococcus granulosus	acetylcholinesterase	0.0069	0.0303	0.0446
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0012	0.0075
Trichomonas vaginalis	aldo/keto reductase, putative	0.0031	0.0052	0.5
Loa Loa (eye worm)	oxidoreductase	0.0031	0.0052	0.032
Trypanosoma brucei	aldo-keto reductase, putative	0.0031	0.0052	0.1339
Loa Loa (eye worm)	hypothetical protein	0.0268	0.163	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	0.0052	0.0247
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0031	0.0052	0.0061
Loa Loa (eye worm)	hypothetical protein	0.0268	0.163	1
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0061	0.0255	0.1499
Brugia malayi	Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog	0.0075	0.0345	0.2057
Loa Loa (eye worm)	hypothetical protein	0.0268	0.163	1
Loa Loa (eye worm)	hypothetical protein	0.0268	0.163	1
Echinococcus multilocularis	voltage dependent calcium channel	0.0075	0.0345	0.2057
Onchocerca volvulus		0.0031	0.0052	0.0247
Toxoplasma gondii	aldose reductase, putative	0.0031	0.0052	0.2049
Loa Loa (eye worm)	blistered cuticle protein 3	0.0268	0.163	1
Schistosoma mansoni	aldo-keto reductase	0.0031	0.0052	0.004
Toxoplasma gondii	EGF family domain-containing protein	0.0025	0.0012	0.0478
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	0.0052	0.0247
Echinococcus granulosus	voltage dependent calcium channel type d subunit\|voltage dependent calcium channel alpha 1	0.0075	0.0345	0.051
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0012	0.0075
Brugia malayi	Thioredoxin reductase	0.0061	0.0255	0.1499

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	>= 1 uM	Binding affinity to HIV-protease	ChEMBL.	No reference
Ki (binding)	>= 1 uM	Binding affinity to HIV-protease	ChEMBL.	No reference

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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 285893