TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 508.695 | Formula: C30H44N4O3
H donors: 1 H acceptors: 4 LogP: 3.53 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: O=C(CC1CC(=C(N(C1=O)CCC1=CCCCC1)C)C(=O)N(C(C)C)C(C)C)NCCc1ccccn1
InChi: 1S/C30H44N4O3/c1-21(2)34(22(3)4)30(37)27-19-25(20-28(35)32-17-14-26-13-9-10-16-31-26)29(36)33(23(27)5)18-15-24-11-7-6-8-12-24/h9-11,13,16,21-22,25H,6-8,12,14-15,17-20H2,1-5H3,(H,32,35)
InChiKey: QECLMZRRNOHOII-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0286	0.0465
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0026	0.0043
Schistosoma mansoni	hypothetical protein	0.0138	0.3077	0.5012
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0203	0.4988	0.8125
Trichomonas vaginalis	esterase, putative	0.0036	0.0026	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0026	0.5
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0973	0.1548
Echinococcus granulosus	GPCR family 2	0.0064	0.0859	0.0859
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.0026	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0132	0.2873	0.4679
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0565	0.0882
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0064	0.0859	0.0859
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0064	0.0859	0.0859
Echinococcus multilocularis	tumor protein p63	0.0371	1	1
Mycobacterium leprae	conserved hypothetical protein	0.0036	0.0026	0.5
Loa Loa (eye worm)	hypothetical protein	0.0203	0.4988	0.8117
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.0026	0.0043
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0026	0.5
Schistosoma mansoni	ets-related	0.0241	0.6139	1
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.006	0.0736	0.0736
Schistosoma mansoni	tar DNA-binding protein	0.0132	0.2873	0.4679
Schistosoma mansoni	hypothetical protein	0.0064	0.0859	0.1399
Echinococcus multilocularis	GPCR, family 2	0.0064	0.0859	0.0859
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0026	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0203	0.4988	0.8117
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0036	0.0024	0.0024
Echinococcus multilocularis	GA binding protein alpha chain	0.0079	0.1316	0.1316
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0286	0.0286
Brugia malayi	Bromodomain containing protein	0.0038	0.0095	0.0155
Brugia malayi	Fli-1 protein	0.0241	0.6139	1
Brugia malayi	RNA binding protein	0.0132	0.2873	0.4679
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0026	0.5
Mycobacterium leprae	Probable lipase LipE	0.0036	0.0026	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0286	0.0424
Entamoeba histolytica	hypothetical protein	0.0035	0	0.5
Brugia malayi	RNA recognition motif domain containing protein	0.0132	0.2873	0.4679
Echinococcus granulosus	tar DNA binding protein	0.0132	0.2873	0.2873
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0026	0.5
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.006	0.0736	0.0736
Mycobacterium ulcerans	beta-lactamase	0.0036	0.0026	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0132	0.2873	0.4679
Schistosoma mansoni	cellular tumor antigen P53	0.0054	0.0565	0.0921
Entamoeba histolytica	hypothetical protein	0.0035	0	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0138	0.3077	0.5012
Schistosoma mansoni	gabp alpha	0.0079	0.1316	0.2144
Schistosoma mansoni	tar DNA-binding protein	0.0132	0.2873	0.4679
Loa Loa (eye worm)	RNA binding protein	0.0132	0.2873	0.4656
Echinococcus multilocularis	geminin	0.017	0.4025	0.4025
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0064	0.0859	0.1362
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0286	0.0465
Brugia malayi	Latrophilin receptor protein 2	0.0064	0.0859	0.1399
Onchocerca volvulus		0.0054	0.0565	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0286	0.0286
Echinococcus granulosus	GA binding protein alpha chain	0.0079	0.1316	0.1316
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.0026	0.5
Brugia malayi	beta-lactamase family protein	0.0036	0.0026	0.0043
Brugia malayi	Bromodomain containing protein	0.0075	0.1195	0.1946
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0168	0.0232
Echinococcus granulosus	geminin	0.017	0.4025	0.4025
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0097	0.0116
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0226	0.0326
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0064	0.0859	0.0859
Loa Loa (eye worm)	TAR-binding protein	0.0132	0.2873	0.4656
Schistosoma mansoni	hypothetical protein	0.017	0.4025	0.6556
Schistosoma mansoni	bromodomain containing protein	0.0064	0.0844	0.1374
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0203	0.4988	0.8125
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0286	0.0465
Mycobacterium ulcerans	lipase LipD	0.0036	0.0026	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0132	0.2873	0.4679
Loa Loa (eye worm)	fli-1 protein	0.0241	0.6139	1
Leishmania major	hypothetical protein, conserved	0.0036	0.0026	0.5
Mycobacterium ulcerans	esterase/lipase LipP	0.0036	0.0026	0.5
Brugia malayi	beta-lactamase	0.0036	0.0026	0.0043
Brugia malayi	Ets-domain containing protein	0.0079	0.1316	0.2144
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.0026	0.0026
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0132	0.2873	0.4656
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0026	0.5
Loa Loa (eye worm)	hypothetical protein	0.0071	0.1067	0.1702
Mycobacterium ulcerans	hypothetical protein	0.0036	0.0026	0.5
Brugia malayi	Ets-domain containing protein	0.0079	0.1316	0.2144
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0286	0.0465
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0036	0.0026	0.5
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0064	0.0859	0.1399
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.0079	0.1316	0.211
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.0026	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0138	0.3077	0.4991
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0026	0.5
Brugia malayi	TAR-binding protein	0.0132	0.2873	0.4679
Entamoeba histolytica	hypothetical protein	0.0035	0	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0286	0.0286
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0036	0.0024	0.0024
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0064	0.0859	0.0859
Schistosoma mansoni	hypothetical protein	0.0064	0.0859	0.1399
Brugia malayi	beta-lactamase family protein	0.0036	0.0026	0.0043
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0231	0.584	1
Schistosoma mansoni	hypothetical protein	0.0064	0.0859	0.1399
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0859	0.1362
Toxoplasma gondii	ABC1 family protein	0.0036	0.0026	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0286	0.0286
Entamoeba histolytica	hypothetical protein	0.0035	0	0.5
Schistosoma mansoni	hypothetical protein	0.017	0.4025	0.6556
Echinococcus multilocularis	tar DNA binding protein	0.0132	0.2873	0.2873
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0026	0.0043
Schistosoma mansoni	hypothetical protein	0.0064	0.0859	0.1399

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: CHEMBL2358334

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1759418