TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 837.061 | Formula: C38H60N8O9S2
H donors: 8 H acceptors: 9 LogP: 0.95 Rotable bonds: 28
Rule of 5 violations (Lipinski): 3
SMILES: CSCC[C@@H](C(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@H]([C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)C)CCC(=O)N)Cc1ccccc1)O
InChi: 1S/C38H60N8O9S2/c1-20(2)28(44-33(51)25(41-22(5)47)14-15-27(39)48)35(53)43-26(18-23-12-10-9-11-13-23)30(49)37(55)46-19-57-38(6,7)31(46)36(54)45-29(21(3)4)34(52)42-24(32(40)50)16-17-56-8/h9-13,20-21,24-26,28-31,49H,14-19H2,1-8H3,(H2,39,48)(H2,40,50)(H,41,47)(H,42,52)(H,43,53)(H,44,51)(H,45,54)/t24-,25-,26-,28-,29-,30-,31+/m0/s1
InChiKey: LXYGCMDJKMGFGW-BJFASDGLSA-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 T-cell leukemia virus 1 (strain Japan ATK-1 subtype A) (HTLV-1)	Human T-cell leukemia virus type I protease	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma cruzi	poly-zinc finger protein 2, putative	Get druggable targets OG5_162978	All targets in OG5_162978
Trypanosoma cruzi	poly-zinc finger protein 2, putative	Get druggable targets OG5_162978	All targets in OG5_162978
Leishmania donovani	poly-zinc finger protein 2, putative	Get druggable targets OG5_162978	All targets in OG5_162978
Leishmania mexicana	poly-zinc finger protein 2, putative	Get druggable targets OG5_162978	All targets in OG5_162978
Leishmania major	poly-zinc finger protein 2, putative	Get druggable targets OG5_162978	All targets in OG5_162978
Leishmania braziliensis	poly-zinc finger protein 2, putative	Get druggable targets OG5_162978	All targets in OG5_162978
Leishmania infantum	poly-zinc finger protein 2, putative	Get druggable targets OG5_162978	All targets in OG5_162978

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
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0334	0.0545	0.0863
Echinococcus multilocularis	laminin	0.063	0.334	0.485
Loa Loa (eye worm)	hypothetical protein	0.0918	0.6057	0.9564
Schistosoma mansoni	cercarial elastase (S01 family)	0.0334	0.0545	0.0863
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0918	0.6057	0.9602
Schistosoma mansoni	cercarial elastase (S01 family)	0.0334	0.0545	0.0863
Echinococcus multilocularis	Tolloid protein 1	0.063	0.334	0.485
Onchocerca volvulus		0.0945	0.6308	1
Schistosoma mansoni	hypothetical protein	0.0334	0.0545	0.0863
Schistosoma mansoni	cercarial elastase (S01 family)	0.0334	0.0545	0.0863
Loa Loa (eye worm)	hypothetical protein	0.0918	0.6057	0.9564
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0334	0.0545	0.0863
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0918	0.6057	0.9602
Mycobacterium ulcerans	hypothetical protein	0.0334	0.0545	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0334	0.0545	0.0863
Schistosoma mansoni	cercarial elastase (S01 family)	0.0334	0.0545	0.0863
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0334	0.0545	0.0863
Schistosoma mansoni	cercarial elastase (S01 family)	0.0334	0.0545	0.0863
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0334	0.0545	0.0863
Loa Loa (eye worm)	multiple epidermal growth factor-like domains 6	0.063	0.334	0.485
Brugia malayi	Low-density lipoprotein receptor repeat class B containing protein	0.063	0.334	0.485
Loa Loa (eye worm)	TK/ROR protein kinase	0.0945	0.6308	1
Onchocerca volvulus	Arrow homolog	0.063	0.334	0.485
Echinococcus granulosus	laminin	0.063	0.334	0.485
Brugia malayi	Kringle domain containing protein	0.0945	0.6308	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0334	0.0545	0.0863
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.063	0.334	0.485
Schistosoma mansoni	cercarial elastase (S01 family)	0.0334	0.0545	0.0863
Brugia malayi	Calcium binding EGF domain containing protein	0.063	0.334	0.485
Loa Loa (eye worm)	hypothetical protein	0.063	0.334	0.485
Toxoplasma gondii	kringle domain-containing protein	0.0945	0.6308	0.4457
Toxoplasma gondii	PAN domain-containing protein	0.1336	1	1
Brugia malayi	Protein kinase domain containing protein	0.0945	0.6308	1
Loa Loa (eye worm)	low-density lipoprotein receptor repeat class B containing protein	0.063	0.334	0.485
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0334	0.0545	0.0863
Leishmania major	hypothetical protein, conserved	0.0945	0.6308	0.5
Echinococcus granulosus	Tolloid protein 1	0.063	0.334	0.485
Echinococcus multilocularis	tissue type plasminogen activator	0.0945	0.6308	1
Loa Loa (eye worm)	hypothetical protein	0.0654	0.3569	0.5247
Loa Loa (eye worm)	hypothetical protein	0.063	0.334	0.485
Brugia malayi	Trypsin family protein	0.0918	0.6057	0.9564
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0334	0.0545	0.0863
Loa Loa (eye worm)	hypothetical protein	0.063	0.334	0.485
Schistosoma mansoni	subfamily M12A unassigned peptidase (M12 family)	0.063	0.334	0.5294
Loa Loa (eye worm)	hypothetical protein	0.063	0.334	0.485
Schistosoma mansoni	cercarial elastase (S01 family)	0.0334	0.0545	0.0863
Schistosoma mansoni	cercarial elastase (S01 family)	0.0334	0.0545	0.0863
Trypanosoma cruzi	hypothetical protein, conserved	0.0945	0.6308	0.5
Schistosoma mansoni	egf-like domain protein	0.063	0.334	0.5294
Onchocerca volvulus		0.0584	0.2909	0.4103
Echinococcus multilocularis	fibrillin 1	0.063	0.334	0.485
Schistosoma mansoni	hypothetical protein	0.0334	0.0545	0.0863
Brugia malayi	Fibulin-1 precursor	0.063	0.334	0.485
Onchocerca volvulus		0.0918	0.6057	0.9564
Schistosoma mansoni	hypothetical protein	0.0945	0.6308	1
Echinococcus granulosus	tissue type plasminogen activator	0.0945	0.6308	1
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0945	0.6308	0.5
Plasmodium falciparum	cysteine repeat modular protein 1	0.0945	0.6308	0.5
Loa Loa (eye worm)	hypothetical protein	0.0945	0.6308	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0334	0.0545	0.0863

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 353 nM	Inhibition of HTLV1 protease L40I mutant expressed in Escherichia coli BL21(DE3)pLysS	ChEMBL.	18006315
IC50 (binding)	= 353 nM	Inhibition of HTLV1 protease L40I mutant expressed in Escherichia coli BL21(DE3)pLysS	ChEMBL.	18006315
Inhibition (binding)	= 66 %	Inhibition of human recombinant HTLV1 protease at 100 uM	ChEMBL.	17448657
Inhibition (binding)	= 96 %	Inhibition of recombinant HIV1 protease at 50 nM	ChEMBL.	17448657
Inhibition (binding)	= 96 %	Inhibition of HIV1 protease at 50 nM	ChEMBL.	18006315
Inhibition (binding)	= 96 %	Inhibition of HIV1 protease at 50 nM	ChEMBL.	18006315

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: CHEMBL233649

Bibliographic References

2 literature references were collected for this gene.

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

Detailed information for compound 439601