TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 653.608 | Formula: C29H45BrN6O6
H donors: 7 H acceptors: 6 LogP: 2.07 Rotable bonds: 17
Rule of 5 violations (Lipinski): 3
SMILES: CC(C[C@H](C(=O)N1[C@H]2C[C@H](O)CC[C@H]2C[C@H]1C(=O)NCCCCNC(=N)N)NC(=O)[C@@H](Cc1ccc(c(c1)Br)O)O)C
InChi: 1S/C29H45BrN6O6/c1-16(2)11-21(35-27(41)25(39)13-17-5-8-24(38)20(30)12-17)28(42)36-22-15-19(37)7-6-18(22)14-23(36)26(40)33-9-3-4-10-34-29(31)32/h5,8,12,16,18-19,21-23,25,37-39H,3-4,6-7,9-11,13-15H2,1-2H3,(H,33,40)(H,35,41)(H4,31,32,34)/t18-,19+,21+,22-,23-,25+/m0/s1
InChiKey: HVTUJLWYHRJFCH-JDAMQYKPSA-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	protease, serine, 3	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Onchocerca volvulus		Get druggable targets OG5_126639	All targets in OG5_126639
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	Get druggable targets OG5_126639	All targets in OG5_126639
Brugia malayi	Trypsin family protein	Get druggable targets OG5_126639	All targets in OG5_126639
Schistosoma japonicum	ko:K09639 transmembrane protease, serine 8, putative	Get druggable targets OG5_126639	All targets in OG5_126639
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126639	All targets in OG5_126639
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126639	All targets in OG5_126639
Schistosoma japonicum	ko:K09639 transmembrane protease, serine 8, putative	Get druggable targets OG5_126639	All targets in OG5_126639
Onchocerca volvulus		Get druggable targets OG5_126639	All targets in OG5_126639
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	Get druggable targets OG5_126639	All targets in OG5_126639

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	cercarial elastase (S01 family)	protease, serine, 3	261 aa	234 aa	25.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	neurotracting:lsamp:neurotrimin:obcam	0.0022	0.06	0.137
Echinococcus granulosus	twitchin	0.0048	0.3145	0.7187
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0022	0.06	0.137
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.005	0.3409	1
Echinococcus multilocularis	neuroglian	0.0048	0.3145	0.7187
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.3246	0.3246
Schistosoma mansoni	nephrin	0.0048	0.3145	0.3229
Schistosoma mansoni	septate junction protein	0.0022	0.06	0.0616
Echinococcus granulosus	tyrosine protein kinase otk	0.0022	0.06	0.137
Loa Loa (eye worm)	hypothetical protein	0.0038	0.218	0.218
Leishmania major	NAD dependent deacetylase, putative,transcriptional regulator, Sir2 family protein, nicotinic acid mononucleotide 5,6-dimethylbe	0.005	0.3409	1
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0038	0.218	0.4983
Loa Loa (eye worm)	hypothetical protein	0.0114	0.974	0.974
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0054	0.3755	0.3755
Brugia malayi	Trypsin family protein	0.0114	0.974	0.974
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0022	0.06	0.06
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.005	0.3409	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.4376	0.4376
Brugia malayi	hypothetical protein	0.0038	0.218	0.218
Echinococcus multilocularis	lachesin	0.0022	0.06	0.137
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.005	0.3409	1
Schistosoma mansoni	cell adhesion molecule	0.0022	0.06	0.0616
Schistosoma mansoni	titin	0.0022	0.06	0.0616
Echinococcus multilocularis	neuroglian	0.0022	0.06	0.137
Loa Loa (eye worm)	hypothetical protein	0.006	0.4376	0.4376
Echinococcus granulosus	neuroglian	0.0048	0.3145	0.7187
Echinococcus granulosus	defective proboscis extension response	0.0038	0.218	0.4983
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.1714	0.1714
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0022	0.06	0.06
Loa Loa (eye worm)	hypothetical protein	0.0022	0.06	0.06
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0022	0.06	0.06
Echinococcus multilocularis	Immunoglobulin	0.0038	0.218	0.4983
Echinococcus granulosus	contactin	0.0022	0.06	0.137
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0022	0.06	0.0616
Echinococcus multilocularis	contactin neuroglian septate junction protein	0.0022	0.06	0.137
Loa Loa (eye worm)	hypothetical protein	0.0022	0.06	0.06
Loa Loa (eye worm)	transcription factor SMAD2	0.0116	1	1
Schistosoma mansoni	chromatin regulatory protein sir2	0.005	0.3409	0.35
Schistosoma mansoni	neuroglian	0.0022	0.06	0.0616
Echinococcus multilocularis	hemicentin 1	0.0022	0.06	0.137
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0022	0.06	0.06
Loa Loa (eye worm)	hypothetical protein	0.0049	0.3246	0.3246
Mycobacterium leprae	Probable NAD-dependent deacetylase NpdA (Regulatory protein SIR2 homolog)	0.0034	0.1813	0.5
Schistosoma mansoni	cell adhesion molecule	0.005	0.3412	0.3503
Loa Loa (eye worm)	hypothetical protein	0.0022	0.06	0.06
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0054	0.3755	0.3755
Echinococcus granulosus	roundabout 2	0.0022	0.06	0.137
Schistosoma mansoni	neurotracting/lsamp/neurotrimin/obcam related cell adhesion molecule	0.0022	0.06	0.0616
Loa Loa (eye worm)	hypothetical protein	0.0038	0.218	0.218
Loa Loa (eye worm)	hypothetical protein	0.0022	0.06	0.06
Loa Loa (eye worm)	hypothetical protein	0.0022	0.06	0.06
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0038	0.218	0.2239
Loa Loa (eye worm)	hypothetical protein	0.0022	0.06	0.06
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0114	0.974	1
Trypanosoma brucei	Silent information regulator 2 related protein 3	0.005	0.3409	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0114	0.974	1
Echinococcus multilocularis	hemicentin 1	0.0022	0.06	0.137
Onchocerca volvulus		0.0114	0.974	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.218	0.218
Loa Loa (eye worm)	hypothetical protein	0.0038	0.218	0.218
Schistosoma mansoni	hypothetical protein	0.0033	0.1714	0.176
Schistosoma mansoni	vesicular amine transporter	0.0038	0.218	0.2239
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.3246	0.3246
Toxoplasma gondii	histone deacetylase SIR2	0.005	0.3409	1
Echinococcus multilocularis	roundabout 2	0.0022	0.06	0.137
Loa Loa (eye worm)	hypothetical protein	0.0022	0.06	0.06
Loa Loa (eye worm)	MH2 domain-containing protein	0.0116	1	1
Echinococcus multilocularis	roundabout 2	0.0022	0.06	0.137
Echinococcus granulosus	lachesin	0.0022	0.06	0.137
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0038	0.218	0.218
Schistosoma mansoni	tyrosine kinase	0.0025	0.0943	0.0968
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0022	0.06	0.06
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.3246	0.3246
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.005	0.3412	0.7796
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0022	0.06	0.137
Loa Loa (eye worm)	hypothetical protein	0.0038	0.218	0.218
Loa Loa (eye worm)	hypothetical protein	0.0038	0.218	0.218
Loa Loa (eye worm)	hypothetical protein	0.0114	0.974	0.974
Entamoeba histolytica	Sir2 family transcriptional regulator, putative	0.005	0.3409	1
Schistosoma mansoni	cell adhesion molecule	0.0022	0.06	0.0616
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0022	0.06	0.06
Echinococcus multilocularis	tyrosine protein kinase otk	0.0022	0.06	0.137
Trypanosoma cruzi	Silent information regulator 2 related protein 3	0.005	0.3409	1
Schistosoma mansoni	nephrin	0.0022	0.06	0.0616
Echinococcus granulosus	Immunoglobulin	0.0038	0.218	0.4983
Echinococcus multilocularis	peroxidasin	0.0022	0.06	0.137
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0022	0.06	0.137
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0022	0.06	0.06
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0022	0.06	0.06
Mycobacterium tuberculosis	Transcriptional regulatory protein	0.005	0.3409	0.5
Mycobacterium ulcerans	NAD-dependent deacetylase	0.005	0.3409	1
Schistosoma mansoni	cell adhesion molecule	0.0022	0.06	0.0616
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0022	0.06	0.06
Trypanosoma cruzi	Silent information regulator 2 related protein 3	0.005	0.3409	1
Echinococcus granulosus	roundabout 2	0.0022	0.06	0.137
Echinococcus multilocularis	roundabout 2	0.006	0.4376	1
Echinococcus granulosus	roundabout 2	0.006	0.4376	1
Brugia malayi	Fibronectin type III domain containing protein	0.0038	0.218	0.218
Brugia malayi	Peroxidasin	0.0022	0.06	0.06
Echinococcus granulosus	hemicentin 1	0.0022	0.06	0.137
Loa Loa (eye worm)	hypothetical protein	0.0033	0.1714	0.1714
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0022	0.06	0.06
Loa Loa (eye worm)	hypothetical protein	0.005	0.3412	0.3412
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0022	0.06	0.06
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0022	0.06	0.06
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0022	0.06	0.137
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0022	0.06	0.06
Echinococcus granulosus	peroxidasin	0.0022	0.06	0.137
Echinococcus granulosus	neuroglian	0.0022	0.06	0.137
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0038	0.218	0.2239
Plasmodium falciparum	transcriptional regulatory protein sir2a	0.005	0.3409	1
Onchocerca volvulus		0.0106	0.9001	0.9192
Schistosoma mansoni	septate junction protein	0.0022	0.06	0.0616
Brugia malayi	Prion-like-	0.0022	0.06	0.06
Echinococcus multilocularis	Immunoglobulin	0.0038	0.218	0.4983
Loa Loa (eye worm)	hypothetical protein	0.0022	0.06	0.06
Schistosoma mansoni	roundabout	0.0022	0.06	0.0616
Plasmodium vivax	NAD-dependent deacetylase, putative	0.005	0.3409	1
Giardia lamblia	Transcriptional regulator, Sir2 family	0.005	0.3409	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 4.1 uM	Inhibition of trypsin (unknown origin)	ChEMBL.	23777401

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: CHEMBL2386693

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 1778388