TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 841.098 | Formula: C40H60N10O6S2
H donors: 8 H acceptors: 6 LogP: -0.6 Rotable bonds: 29
Rule of 5 violations (Lipinski): 3
SMILES: NCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CSSC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCCN)Cc1ccccc1)N)N
InChi: 1S/C40H60N10O6S2/c41-17-9-19-45-35(51)31(23-27-11-3-1-4-12-27)47-37(53)33-15-7-21-49(33)39(55)29(43)25-57-58-26-30(44)40(56)50-22-8-16-34(50)38(54)48-32(36(52)46-20-10-18-42)24-28-13-5-2-6-14-28/h1-6,11-14,29-34H,7-10,15-26,41-44H2,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t29-,30-,31-,32-,33-,34-/m0/s1
InChiKey: DUFURIMOIZIDDQ-CVUOCSEZSA-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
Leishmania major	hypothetical protein, conserved	0.0026	0.0047	0.1527
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0199	0.1257	0.1257
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0056	0.0258	0.0258
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.002	0	0.5
Trichomonas vaginalis	ap endonuclease, putative	0.002	0	0.5
Onchocerca volvulus		0.005	0.0214	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0047	1
Toxoplasma gondii	LsmAD domain-containing protein	0.0026	0.0047	0.1527
Toxoplasma gondii	aldehyde dehydrogenase	0.0063	0.0305	1
Brugia malayi	hypothetical protein	0.0037	0.0125	0.0634
Echinococcus granulosus	polycomb protein SCMH1	0.0049	0.021	0.021
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0047	1
Schistosoma mansoni	sex comb on midleg homolog	0.0049	0.021	0.021
Trypanosoma brucei	PAB1-binding protein , putative	0.0026	0.0047	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0047	0.0236
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0199	0.1257	0.1257
Loa Loa (eye worm)	mbt repeat family protein	0.0049	0.021	0.1067
Echinococcus granulosus	geminin	0.0341	0.2251	0.2251
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0063	0.0305	1
Brugia malayi	Muscleblind-like protein	0.03	0.1968	1
Schistosoma mansoni	hypothetical protein	0.0037	0.0125	0.0125
Schistosoma mansoni	aldehyde dehydrogenase	0.0063	0.0305	0.0305
Loa Loa (eye worm)	hypothetical protein	0.0245	0.1582	0.8041
Schistosoma mansoni	microtubule-associated protein tau	0.1446	1	1
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0258	0.1311
Echinococcus granulosus	survival motor neuron protein 1	0.0245	0.1582	0.1582
Echinococcus multilocularis	microtubule associated protein 2	0.1446	1	1
Loa Loa (eye worm)	MBCTL1	0.0056	0.0258	0.1311
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0063	0.0305	0.0305
Brugia malayi	hypothetical protein	0.0245	0.1582	0.8041
Entamoeba histolytica	hypothetical protein	0.0037	0.0125	1
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0063	0.0305	0.0894
Echinococcus granulosus	muscleblind protein	0.03	0.1968	0.1968
Brugia malayi	mbt repeat family protein	0.0049	0.021	0.1067
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0056	0.0258	0.0258
Brugia malayi	mbt repeat family protein	0.0049	0.021	0.1067
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0047	1
Loa Loa (eye worm)	hypothetical protein	0.03	0.1968	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.021	0.1067
Schistosoma mansoni	transcription factor LCR-F1	0.0037	0.0125	0.0125
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0063	0.0305	1
Echinococcus multilocularis	polycomb protein SCMH1	0.0049	0.021	0.021
Brugia malayi	hypothetical protein	0.0026	0.0047	0.0236
Schistosoma mansoni	survival motor neuron protein	0.005	0.0214	0.0214
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0037	0.0125	0.0125
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0056	0.0258	0.0258
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0047	1
Echinococcus multilocularis	survival motor neuron protein 1	0.0245	0.1582	0.1582
Echinococcus multilocularis	geminin	0.0341	0.2251	0.2251
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0063	0.0305	1
Entamoeba histolytica	hypothetical protein	0.0037	0.0125	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0063	0.0305	1
Echinococcus granulosus	histone acetyltransferase MYST2	0.0056	0.0258	0.0258
Loa Loa (eye worm)	MH2 domain-containing protein	0.0124	0.0731	0.3715
Entamoeba histolytica	hypothetical protein	0.0037	0.0125	1
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0049	0.021	0.021
Loa Loa (eye worm)	hypothetical protein	0.03	0.1968	1
Echinococcus multilocularis	muscleblind protein	0.03	0.1968	0.1968
Loa Loa (eye worm)	transcription factor SMAD2	0.0124	0.0731	0.3715
Echinococcus granulosus	SAM and MBT domain containing protein	0.0049	0.021	0.021
Trichomonas vaginalis	ap endonuclease, putative	0.002	0	0.5
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.005	0.0214	0.1087
Schistosoma mansoni	hypothetical protein	0.0341	0.2251	0.2251
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0056	0.0258	0.0258
Schistosoma mansoni	hypothetical protein	0.0341	0.2251	0.2251
Mycobacterium tuberculosis	Possible exported protein	0.0506	0.3409	1
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0063	0.0305	0.0305
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0056	0.0258	0.1311
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0049	0.021	0.021
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.002	0	0.5
Echinococcus multilocularis	muscleblind protein 1	0.03	0.1968	0.1968
Brugia malayi	MH2 domain containing protein	0.0124	0.0731	0.3715
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0037	0.0125	0.0125
Schistosoma mansoni	aldehyde dehydrogenase	0.0063	0.0305	0.0305
Schistosoma mansoni	hypothetical protein	0.0305	0.1999	0.1999
Plasmodium vivax	ataxin-2 like protein, putative	0.0026	0.0047	1
Treponema pallidum	exodeoxyribonuclease (exoA)	0.002	0	0.5
Entamoeba histolytica	hypothetical protein	0.0037	0.0125	1
Schistosoma mansoni	hypothetical protein	0.005	0.0214	0.0214
Schistosoma mansoni	sex comb on midleg homolog	0.0049	0.021	0.021

Activities

No activities found for this compound.

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: CHEMBL1214976

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1220678