TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 1014.14 | Formula: C48H67N15O10
H donors: 14 H acceptors: 11 LogP: -3.43 Rotable bonds: 38
Rule of 5 violations (Lipinski): 4
SMILES: CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCN)Cc1c[nH]c2c1cccc2)CCCN=C(N)N)Cc1ccccc1)Cc1nc[nH]c1)CC(=O)O)NC(=O)C
InChi: 1S/C48H67N15O10/c1-3-4-14-34(57-27(2)64)42(68)63-39(23-40(65)66)47(73)62-38(22-30-25-53-26-56-30)46(72)60-36(20-28-11-6-5-7-12-28)44(70)59-35(16-10-19-54-48(51)52)43(69)61-37(45(71)58-33(17-18-49)41(50)67)21-29-24-55-32-15-9-8-13-31(29)32/h5-9,11-13,15,24-26,33-39,55H,3-4,10,14,16-23,49H2,1-2H3,(H2,50,67)(H,53,56)(H,57,64)(H,58,71)(H,59,70)(H,60,72)(H,61,69)(H,62,73)(H,63,68)(H,65,66)(H4,51,52,54)/t33-,34-,35-,36+,37-,38-,39-/m0/s1
InChiKey: UFZFVTZMHZDTBX-WNZMCKAXSA-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 brucei	cytosolic malate dehydrogenase	0.0133	0.1893	0.5
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0098	0.0534	0.0534
Trichomonas vaginalis	malate and lactate dehydrogenase, putative	0.0133	0.1893	1
Trichomonas vaginalis	malate dehydrogenase, putative	0.0133	0.1893	1
Schistosoma mansoni	malate dehydrogenase	0.0341	1	1
Trichomonas vaginalis	malate dehydrogenase, putative	0.0133	0.1893	1
Echinococcus multilocularis	cytosolic malate dehydrogenase	0.0133	0.1893	0.1893
Echinococcus multilocularis	lactate dehydrogenase a	0.0341	1	1
Echinococcus multilocularis	lactate dehydrogenase a	0.0341	1	1
Echinococcus multilocularis	cytosolic malate dehydrogenase	0.0133	0.1893	0.1893
Echinococcus granulosus	cytosolic malate dehydrogenase	0.0133	0.1893	0.1893
Plasmodium falciparum	malate dehydrogenase	0.0341	1	1
Toxoplasma gondii	lactate dehydrogenase LDH2	0.0341	1	1
Trypanosoma brucei	malate dehydrogenase-related	0.0133	0.1893	0.5
Trypanosoma cruzi	glycosomal malate dehydrogenase, putative	0.0133	0.1893	0.5
Trypanosoma cruzi	glycosomal malate dehydrogenase, putative	0.0133	0.1893	0.5
Brugia malayi	Malate dehydrogenase, cytoplasmic	0.0133	0.1893	0.1436
Wolbachia endosymbiont of Brugia malayi	malate dehydrogenase	0.0341	1	0.5
Trypanosoma cruzi	cytosolic malate dehydrogenase, putative	0.0133	0.1893	0.5
Echinococcus granulosus	L lactate dehydrogenase	0.0209	0.4845	0.4845
Schistosoma mansoni	L-lactate dehydrogenase	0.0341	1	1
Echinococcus multilocularis	malate dehydrogenase	0.0133	0.1893	0.1893
Trichomonas vaginalis	malate dehydrogenase, putative	0.0133	0.1893	1
Echinococcus multilocularis	malate dehydrogenase	0.0133	0.1893	0.1893
Schistosoma mansoni	malate dehydrogenase	0.0133	0.1893	0.1436
Plasmodium vivax	lactate dehydrogenase	0.0341	1	1
Schistosoma mansoni	malate dehydrogenase	0.0133	0.1893	0.1436
Toxoplasma gondii	lactate dehydrogenase LDH1	0.0341	1	1
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0098	0.0534	0.0534
Loa Loa (eye worm)	hypothetical protein	0.0341	1	1
Echinococcus multilocularis	L lactate dehydrogenase	0.0209	0.4845	0.4845
Trypanosoma cruzi	malate dehydrogenase, putative	0.0133	0.1893	0.5
Trichomonas vaginalis	malate and lactate dehydrogenase, putative	0.0133	0.1893	1
Echinococcus granulosus	lactate dehydrogenase protein	0.0341	1	1
Echinococcus granulosus	L lactate dehydrogenase B chain	0.0341	1	1
Trypanosoma cruzi	malate dehydrogenase, putative	0.0133	0.1893	0.5
Trichomonas vaginalis	malate dehydrogenase, putative	0.0133	0.1893	1
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0098	0.0534	0.0534
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0098	0.0534	0.0534
Entamoeba histolytica	malate dehydrogenase, putative	0.0341	1	1
Plasmodium falciparum	lactate dehydrogenase, putative	0.0133	0.1893	0.1436
Trichomonas vaginalis	malate dehydrogenase, putative	0.0133	0.1893	1
Echinococcus multilocularis	solute carrier family 2, facilitated glucose	0.0098	0.0534	0.0534
Trichomonas vaginalis	malate dehydrogenase, putative	0.0133	0.1893	1
Echinococcus multilocularis	lactate dehydrogenase a	0.0341	1	1
Schistosoma mansoni	L-lactate dehydrogenase	0.0133	0.1893	0.1436
Chlamydia trachomatis	malate dehydrogenase	0.0133	0.1893	0.5
Trichomonas vaginalis	malate dehydrogenase, putative	0.0133	0.1893	1
Echinococcus granulosus	malate dehydrogenase	0.0133	0.1893	0.1893
Trypanosoma brucei	mitochondrial malate dehydrogenase	0.0133	0.1893	0.5
Giardia lamblia	Malate dehydrogenase	0.0133	0.1893	0.5
Trypanosoma cruzi	mitochondrial malate dehydrogenase, putative	0.0133	0.1893	0.5
Trichomonas vaginalis	malate dehydrogenase, putative	0.0133	0.1893	1
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0098	0.0534	0.0534
Mycobacterium tuberculosis	Probable malate dehydrogenase Mdh	0.0133	0.1893	0.5
Echinococcus granulosus	lactate dehydrogenase a	0.0341	1	1
Echinococcus granulosus	lactate dehydrogenase a	0.0341	1	1
Plasmodium falciparum	L-lactate dehydrogenase	0.0341	1	1
Trypanosoma cruzi	cytosolic malate dehydrogenase, putative	0.0133	0.1893	0.5
Brugia malayi	Probable malate dehydrogenase, mitochondrial precursor	0.0133	0.1893	0.1436
Trichomonas vaginalis	malate dehydrogenase, putative	0.0133	0.1893	1
Trichomonas vaginalis	malate dehydrogenase, putative	0.0133	0.1893	1
Mycobacterium ulcerans	malate dehydrogenase	0.0133	0.1893	0.5
Toxoplasma gondii	malate dehydrogenase MDH	0.0341	1	1
Plasmodium vivax	lactate/malate dehydrogenase, putative	0.0133	0.1893	0.1436
Leishmania major	malate dehydrogenase, putative	0.0341	1	1
Echinococcus multilocularis	lactate dehydrogenase protein	0.0341	1	1
Trypanosoma brucei	glycosomal malate dehydrogenase	0.0133	0.1893	0.5
Trichomonas vaginalis	malate dehydrogenase, putative	0.0133	0.1893	1
Trichomonas vaginalis	malate and lactate dehydrogenase, putative	0.0133	0.1893	1
Trichomonas vaginalis	malate and lactate dehydrogenase, putative	0.0133	0.1893	1
Schistosoma mansoni	malate dehydrogenase	0.0133	0.1893	0.1436
Trichomonas vaginalis	malate dehydrogenase, putative	0.0133	0.1893	1
Echinococcus granulosus	cytosolic malate dehydrogenase	0.0133	0.1893	0.1893
Mycobacterium leprae	PROBABLE MALATE DEHYDROGENASE MDH	0.0133	0.1893	0.5
Loa Loa (eye worm)	malate dehydrogenase	0.0133	0.1893	0.1436
Echinococcus granulosus	malate dehydrogenase	0.0133	0.1893	0.1893
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0098	0.0534	0.0534
Echinococcus multilocularis	L lactate dehydrogenase B chain	0.0341	1	1
Plasmodium vivax	malate dehydrogenase, putative	0.0341	1	1
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0098	0.0534	0.0534
Loa Loa (eye worm)	malate dehydrogenase	0.0133	0.1893	0.1436

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 0.9	In vitro potency in frog (Rana pipiens) skin assay relative to alpha-MSH	ChEMBL.	2535874
Residual activity (functional)	=	Residual activity of the compound in lizard skin; p(-)	ChEMBL.	2535874

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: CHEMBL2372847

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 1746602