TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 391.528 | Formula: C20H29N3O3S
H donors: 3 H acceptors: 3 LogP: 1.92 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CC[C@H]([C@H](C(=O)N[C@H](C(=O)NC1CSCCC1=O)Cc1ccccc1)N)C
InChi: 1S/C20H29N3O3S/c1-3-13(2)18(21)20(26)22-15(11-14-7-5-4-6-8-14)19(25)23-16-12-27-10-9-17(16)24/h4-8,13,15-16,18H,3,9-12,21H2,1-2H3,(H,22,26)(H,23,25)/t13?,15-,16?,18+/m0/s1
InChiKey: YYKRLONJCKTTSI-CXBLAEQGSA-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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 cruzi	hypothetical protein, conserved	0.012	0.0666	0.5
Onchocerca volvulus		0.0118	0.0646	0.0041
Brugia malayi	protein kinase C II.	0.0275	0.2801	0.7709
Loa Loa (eye worm)	hypothetical protein	0.0117	0.0634	0.1728
Schistosoma mansoni	serine/threonine protein kinase	0.0077	0.0083	0.0229
Trichomonas vaginalis	AGC family protein kinase	0.0075	0.0055	0.015
Leishmania major	hypothetical protein, conserved	0.012	0.0666	0.5
Leishmania major	hypothetical protein, conserved	0.012	0.0666	0.5
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.012	0.0666	0.1834
Echinococcus granulosus	ring and YY1 binding protein	0.012	0.0666	0.0666
Schistosoma mansoni	cellular tumor antigen P53	0.0117	0.0634	0.1745
Brugia malayi	Protein kinase domain containing protein	0.0075	0.0055	0.015
Echinococcus multilocularis	tumor protein p63	0.08	1	1
Onchocerca volvulus		0.0336	0.3634	1
Schistosoma mansoni	zinc finger protein	0.012	0.0666	0.1834
Trypanosoma brucei	hypothetical protein, conserved	0.012	0.0666	1
Trichomonas vaginalis	AGC family protein kinase	0.0075	0.0055	0.015
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0336	0.3634	1
Brugia malayi	brahma associated protein 60 kDa	0.0336	0.3634	1
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0205	0.1834	0.1834
Toxoplasma gondii	Zn-finger in Ran binding protein and others domain-containing protein	0.012	0.0666	0.1834
Loa Loa (eye worm)	hypothetical protein	0.0332	0.358	0.976
Schistosoma mansoni	TRABID protein (C64 family)	0.012	0.0666	0.1834
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.012	0.0666	0.1834
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.0336	0.3634	1
Onchocerca volvulus		0.0268	0.2697	0.6876
Echinococcus multilocularis	protein kinase c iota type	0.0215	0.1979	0.1979
Loa Loa (eye worm)	hypothetical protein	0.0268	0.2697	0.7351
Trypanosoma cruzi	hypothetical protein, conserved	0.012	0.0666	0.5
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0256	0.2539	0.2539
Brugia malayi	YY1-associated factor 2	0.012	0.0666	0.1834
Echinococcus multilocularis	zinc finger protein Ran binding	0.012	0.0666	0.0666
Onchocerca volvulus		0.012	0.0666	0.0108
Entamoeba histolytica	protein kinase, putative	0.0075	0.0055	0.0578
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.012	0.0666	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0075	0.0055	0.015
Loa Loa (eye worm)	hypothetical protein	0.0115	0.06	0.1636
Echinococcus granulosus	serine:threonine protein kinase N2	0.0136	0.0889	0.0889
Loa Loa (eye worm)	hypothetical protein	0.0339	0.3669	1
Chlamydia trachomatis	SWIB complex protein	0.0336	0.3634	0.5
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.0336	0.3634	0.9905
Brugia malayi	SWIB/MDM2 domain containing protein	0.0336	0.3634	1
Loa Loa (eye worm)	hypothetical protein	0.012	0.0666	0.1817
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0184	0.1557	0.4244
Entamoeba histolytica	PH domain containing protein kinase, putative	0.014	0.0944	1
Onchocerca volvulus		0.012	0.0666	0.0108
Schistosoma mansoni	serine/threonine protein kinase	0.0256	0.2539	0.6988
Loa Loa (eye worm)	hypothetical protein	0.0268	0.2697	0.7351
Echinococcus multilocularis	ring and YY1 binding protein	0.012	0.0666	0.0666
Echinococcus multilocularis	SWI:SNF matrix associated	0.0336	0.3634	0.3634
Loa Loa (eye worm)	hypothetical protein	0.0186	0.1584	0.4319
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.0336	0.3634	0.3634
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	0.0152	0.1115	0.3039
Brugia malayi	Protein kinase c protein 2	0.0187	0.1594	0.4388
Schistosoma mansoni	protein kinase C mu	0.0184	0.1557	0.4285
Loa Loa (eye worm)	hypothetical protein	0.012	0.0666	0.1817
Echinococcus multilocularis	Nuclear pore complex protein Nup153	0.012	0.0666	0.0666
Loa Loa (eye worm)	brahma associated protein	0.0336	0.3634	0.9905
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.0336	0.3634	0.5
Brugia malayi	protein kinase C3,putative	0.0146	0.1034	0.2847
Echinococcus granulosus	Nuclear pore complex protein Nup153	0.012	0.0666	0.0666
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0075	0.0055	0.0149
Echinococcus granulosus	SWI:SNF matrix associated	0.0336	0.3634	0.3634
Echinococcus granulosus	RNA directed DNA polymerase	0.0115	0.06	0.06
Onchocerca volvulus		0.0186	0.1584	0.3168
Loa Loa (eye worm)	hypothetical protein	0.012	0.0666	0.1817
Echinococcus multilocularis	protein kinase c epsilon type	0.0275	0.2801	0.2801
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.012	0.0666	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0256	0.2539	0.6988
Trypanosoma cruzi	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.012	0.0666	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0075	0.0055	0.015
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.012	0.0673	0.1835
Trypanosoma cruzi	WLM domain containing protein, putative	0.012	0.0666	0.5
Echinococcus multilocularis	SWI:SNF matrix associated	0.0336	0.3634	0.3634
Loa Loa (eye worm)	hypothetical protein	0.012	0.0666	0.1817
Entamoeba histolytica	protein kinase, putative	0.0075	0.0055	0.0578
Onchocerca volvulus		0.0182	0.153	0.2987
Echinococcus granulosus	Protein kinase C brain isozyme	0.0256	0.2539	0.2539
Trichomonas vaginalis	AGC family protein kinase	0.0075	0.0055	0.015
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0336	0.3634	1
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.0336	0.3634	1
Toxoplasma gondii	ran binding protein	0.012	0.0666	0.1834
Schistosoma mansoni	hypothetical protein	0.0336	0.3634	1
Loa Loa (eye worm)	hypothetical protein	0.012	0.0666	0.1817
Echinococcus granulosus	zinc finger protein Ran binding	0.012	0.0666	0.0666
Schistosoma mansoni	RNA binding protein	0.012	0.0666	0.1834
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.012	0.0666	0.1834
Trypanosoma brucei	hypothetical protein, conserved	0.012	0.0666	1
Loa Loa (eye worm)	hypothetical protein	0.0268	0.2697	0.7351
Trypanosoma cruzi	hypothetical protein, conserved	0.012	0.0666	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0075	0.0055	0.015
Brugia malayi	C1-like domain containing protein	0.0184	0.1557	0.4285
Leishmania major	hypothetical protein, conserved	0.012	0.0666	0.5
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0275	0.2801	0.7636
Echinococcus granulosus	protein kinase c epsilon type	0.0275	0.2801	0.2801
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0115	0.06	0.06
Echinococcus granulosus	protein kinase C gamma type	0.0192	0.1656	0.1656
Trichomonas vaginalis	AGC family protein kinase	0.0075	0.0055	0.015
Trypanosoma brucei	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.012	0.0666	1
Brugia malayi	Phorbol esters/diacylglycerol binding domain	0.0184	0.1557	0.4285
Echinococcus multilocularis	serine threonine protein kinase	0.0192	0.1656	0.1656
Trypanosoma cruzi	WLM domain containing protein, putative	0.012	0.0666	0.5
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.0336	0.3634	0.3634
Leishmania major	hypothetical protein, conserved	0.012	0.0666	0.5
Echinococcus multilocularis	Zinc finger, RanBP2 type	0.012	0.0666	0.0666
Schistosoma mansoni	hypothetical protein	0.0336	0.3634	1
Schistosoma mansoni	hypothetical protein	0.012	0.0666	0.1834
Echinococcus granulosus	Zinc finger RanBP2 type	0.012	0.0666	0.0666
Brugia malayi	brahma associated protein 60 kDa	0.0336	0.3634	1
Echinococcus multilocularis	RNA directed DNA polymerase	0.0115	0.06	0.06
Schistosoma mansoni	serine/threonine protein kinase	0.0275	0.2801	0.7709
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0123	0.0711	0.1937
Schistosoma mansoni	fusion	0.012	0.0666	0.1834
Plasmodium vivax	hypothetical protein, conserved	0.0336	0.3634	0.5
Loa Loa (eye worm)	hypothetical protein	0.0118	0.0646	0.1762
Leishmania major	hypothetical protein, conserved	0.012	0.0666	0.5
Schistosoma mansoni	atypical protein kinase C	0.0221	0.206	0.5669
Trypanosoma brucei	mitochondrial RNA binding complex 1 subunit	0.012	0.0666	1
Onchocerca volvulus	Ubiquitin thioesterase ZRANB1 homolog	0.012	0.0666	0.0108
Loa Loa (eye worm)	hypothetical protein	0.0182	0.153	0.417
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.012	0.0666	0.1834
Onchocerca volvulus		0.012	0.0666	0.0108
Chlamydia trachomatis	DNA topoisomerase I	0.0336	0.3634	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0075	0.0055	0.015
Schistosoma mansoni	brg-1 associated factor	0.0336	0.3634	1
Trichomonas vaginalis	conserved hypothetical protein	0.0336	0.3634	1
Echinococcus granulosus	protein kinase c iota type	0.0215	0.1979	0.1979
Loa Loa (eye worm)	hypothetical protein	0.0118	0.0646	0.1762
Loa Loa (eye worm)	hypothetical protein	0.0179	0.1484	0.4045
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.012	0.0666	0.5
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.012	0.0666	0.5
Onchocerca volvulus		0.012	0.0666	0.0108
Schistosoma mansoni	hypothetical protein	0.0336	0.3634	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.0336	0.3634	0.3634

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 9000 uM	Compound was evaluated for its binding affinity against plasmin	ChEMBL.	10425106
Ki (binding)	= 16000 uM	Compound was evaluated for its binding affinity against plasmin	ChEMBL.	10425106

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: 264479

Bibliographic References

1 literature reference was 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 165836