TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 717.979 | Formula: C39H67N5O7
H donors: 5 H acceptors: 7 LogP: 5.69 Rotable bonds: 21
Rule of 5 violations (Lipinski): 2
SMILES: CC[C@H](C(C)(C)C)NC(=O)[C@H](C1(CCCC1)C(=O)O)NC(=O)[C@H](CC(=O)N1CCCC1)CC(=O)[C@H](C(C)(C)C)NC(=O)N[C@@H]1[C@H](C)CCC[C@@H]1C
InChi: 1S/C39H67N5O7/c1-10-28(37(4,5)6)40-34(48)32(39(35(49)50)18-11-12-19-39)42-33(47)26(23-29(46)44-20-13-14-21-44)22-27(45)31(38(7,8)9)43-36(51)41-30-24(2)16-15-17-25(30)3/h24-26,28,30-32H,10-23H2,1-9H3,(H,40,48)(H,42,47)(H,49,50)(H2,41,43,51)/t24-,25+,26-,28+,30-,31+,32+/m0/s1
InChiKey: FRRAZDSNEPCABY-ZSJUMTJQSA-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	mitogen-activated protein kinase 11, putative	0.0049	0.0756	0.5
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0049	0.0756	0.0756
Onchocerca volvulus		0.0026	0.0204	0.0216
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0018	0	0.5
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.0204	0.0204
Schistosoma mansoni	lipoxygenase	0.0162	0.3415	0.6607
Schistosoma mansoni	lipoxygenase	0.0231	0.5064	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.0141	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0429	0.0229
Echinococcus multilocularis	Polycystic kidney disease protein	0.0039	0.05	0.0302
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0049	0.0756	0.5
Trichomonas vaginalis	CMGC family protein kinase	0.0049	0.0756	0.5
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0039	0.05	0.0302
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0141	0.5
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0193	0.0193
Schistosoma mansoni	tar DNA-binding protein	0.0126	0.2573	0.4873
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0141	0.0141
Echinococcus multilocularis	tumor protein p63	0.0328	0.7355	0.73
Echinococcus multilocularis	muscleblind protein	0.0439	1	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0722	0.0722
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0429	0.0229
Loa Loa (eye worm)	hypothetical protein	0.0439	1	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.0204	0.0204
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.0141	1
Echinococcus granulosus	tar DNA binding protein	0.0126	0.2573	0.2418
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	0.0204	0.0065
Schistosoma mansoni	loxhd1	0.0039	0.05	0.0609
Echinococcus granulosus	muscleblind protein	0.0439	1	1
Schistosoma mansoni	hypothetical protein	0.0039	0.05	0.0609
Schistosoma mansoni	tar DNA-binding protein	0.0126	0.2573	0.4873
Schistosoma mansoni	hypothetical protein	0.0036	0.0429	0.0461
Echinococcus granulosus	tumor protein p63	0.0328	0.7355	0.73
Brugia malayi	MAP kinase sur-1	0.0049	0.0756	0.0624
Onchocerca volvulus		0.0026	0.0204	0.0216
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0049	0.0756	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0126	0.2573	0.4873
Schistosoma mansoni	tar DNA-binding protein	0.0126	0.2573	0.4873
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0126	0.2573	0.2573
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0141	1
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0141	1
Loa Loa (eye worm)	doublecortin family protein	0.0039	0.05	0.05
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0141	0.0141
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.0141	1
Schistosoma mansoni	tar DNA-binding protein	0.0126	0.2573	0.4873
Onchocerca volvulus		0.0039	0.05	0.1216
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0429	0.0461
Onchocerca volvulus		0.0048	0.0722	0.1964
Entamoeba histolytica	hypothetical protein	0.0036	0.0429	1
Echinococcus multilocularis	mitogen activated protein kinase	0.0049	0.0756	0.0563
Schistosoma mansoni	hypothetical protein	0.0164	0.3481	0.6743
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0141	1
Loa Loa (eye worm)	TAR-binding protein	0.0126	0.2573	0.2573
Brugia malayi	RNA recognition motif domain containing protein	0.0126	0.2573	0.2467
Echinococcus granulosus	mitogen activated protein kinase 3	0.0049	0.0756	0.0563
Brugia malayi	hypothetical protein	0.0148	0.3099	0.3001
Echinococcus granulosus	geminin	0.0164	0.3481	0.3345
Plasmodium falciparum	LCCL domain-containing protein	0.0039	0.05	1
Trichomonas vaginalis	CMGC family protein kinase	0.0049	0.0756	0.5
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0204	0.0204
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.0141	1
Giardia lamblia	Kinase, CMGC MAPK	0.0049	0.0756	0.5
Echinococcus multilocularis	RUN	0.0039	0.05	0.0302
Brugia malayi	Doublecortin family protein	0.0039	0.05	0.0365
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0049	0.0756	1
Echinococcus granulosus	lipoxygenase domain containing protein	0.0039	0.05	0.0302
Trypanosoma brucei	protein kinase, putative	0.0049	0.0756	0.5
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0231	0.5064	0.4961
Onchocerca volvulus		0.0148	0.3099	1
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0049	0.0756	0.0563
Schistosoma mansoni	rab6-interacting	0.0039	0.05	0.0609
Plasmodium vivax	multidomain scavenger receptor, putative	0.0039	0.05	1
Echinococcus granulosus	Polycystic kidney disease protein	0.0039	0.05	0.0302
Schistosoma mansoni	rab6-interacting	0.0039	0.05	0.0609
Echinococcus multilocularis	muscleblind protein 1	0.0439	1	1
Loa Loa (eye worm)	hypothetical protein	0.0148	0.3099	0.3099
Loa Loa (eye worm)	hypothetical protein	0.0039	0.05	0.05
Schistosoma mansoni	polycystin 1-related	0.0039	0.05	0.0609
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0231	0.5064	0.4961
Brugia malayi	hypothetical protein	0.0039	0.05	0.0365
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0141	0.5
Trichomonas vaginalis	CMGC family protein kinase	0.0049	0.0756	0.5
Echinococcus granulosus	RUN	0.0039	0.05	0.0302
Echinococcus multilocularis	tar DNA binding protein	0.0126	0.2573	0.2418
Entamoeba histolytica	hypothetical protein	0.0036	0.0429	1
Echinococcus granulosus	mitogen activated protein kinase	0.0049	0.0756	0.0563
Brugia malayi	hypothetical protein	0.0039	0.05	0.0365
Schistosoma mansoni	serine/threonine protein kinase	0.0049	0.0756	0.1135
Echinococcus granulosus	lipoxygenase domain containing protein	0.0039	0.05	0.0302
Loa Loa (eye worm)	hypothetical protein	0.0039	0.05	0.05
Trichomonas vaginalis	CMGC family protein kinase	0.0049	0.0756	0.5
Echinococcus multilocularis	geminin	0.0164	0.3481	0.3345
Brugia malayi	TAR-binding protein	0.0126	0.2573	0.2467
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0141	0.0141
Loa Loa (eye worm)	hypothetical protein	0.0439	1	1
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0049	0.0756	1
Brugia malayi	hypothetical protein	0.0036	0.0429	0.0292
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0049	0.0756	0.5
Entamoeba histolytica	hypothetical protein	0.0036	0.0429	1
Onchocerca volvulus		0.0039	0.05	0.1216
Brugia malayi	RNA binding protein	0.0126	0.2573	0.2467
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0141	1
Brugia malayi	intermediate filament protein	0.0026	0.0204	0.0065
Entamoeba histolytica	hypothetical protein	0.0036	0.0429	1
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0049	0.0756	0.5
Schistosoma mansoni	hypothetical protein	0.0164	0.3481	0.6743
Loa Loa (eye worm)	RNA binding protein	0.0126	0.2573	0.2573
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.0141	1
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0039	0.05	0.0302
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.0141	1
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0049	0.0756	0.5
Schistosoma mansoni	cellular tumor antigen P53	0.0048	0.0722	0.1064

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 50 uM	Effective concentration of the compound was evaluated against HSV-1 by using serum starved baby hamster kidney cells in a colorimetric viral yield assay.	ChEMBL.	8863795
EC50 (functional)	= 80 uM	Effective concentration of the compound was evaluated against HSV-2 by using serum starved baby hamster kidney cells in a colorimetric viral yield assay.	ChEMBL.	8863795

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 231236