TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 445.6 | Formula: C27H35N5O
H donors: 3 H acceptors: 3 LogP: 6.12 Rotable bonds: 12
Rule of 5 violations (Lipinski): 1
SMILES: CCCC(Nc1nc(cc(n1)C)N[C@H](C(=O)NCc1ccc(cc1)C)Cc1ccccc1)C
InChi: 1S/C27H35N5O/c1-5-9-20(3)29-27-30-21(4)16-25(32-27)31-24(17-22-10-7-6-8-11-22)26(33)28-18-23-14-12-19(2)13-15-23/h6-8,10-16,20,24H,5,9,17-18H2,1-4H3,(H,28,33)(H2,29,30,31,32)/t20?,24-/m0/s1
InChiKey: MPYVVKMSBMNIBL-JWIMYKKASA-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
Entamoeba histolytica	acyl-coA synthetase, putative	0.0026	0.046	0.0554
Echinococcus multilocularis	jumonji domain containing protein	0.004	0.1331	0.1207
Plasmodium vivax	hypothetical protein, conserved	0.0029	0.0653	1
Trichomonas vaginalis	ap endonuclease, putative	0.002	0.0142	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.046	1
Schistosoma mansoni	tar DNA-binding protein	0.0134	0.6885	0.684
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.046	0.0554
Schistosoma mansoni	tar DNA-binding protein	0.0134	0.6885	0.684
Trypanosoma cruzi	PAB1-binding protein , putative	0.0028	0.0592	1
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0095	0.4594	0.4516
Mycobacterium ulcerans	hypothetical protein	0.0026	0.046	1
Brugia malayi	Cytochrome P450 family protein	0.003	0.0725	0.0841
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0117	0.5891	0.5832
Entamoeba histolytica	hypothetical protein	0.0117	0.5891	1
Schistosoma mansoni	hypothetical protein	0.0117	0.5891	0.5832
Loa Loa (eye worm)	RNA binding protein	0.0134	0.6885	0.7971
Echinococcus granulosus	tar DNA binding protein	0.0134	0.6885	0.684
Loa Loa (eye worm)	hypothetical protein	0.0026	0.046	0.0455
Plasmodium falciparum	ataxin-2 like protein, putative	0.0028	0.0592	0.896
Echinococcus multilocularis	muscleblind protein	0.0163	0.8619	0.86
Brugia malayi	TAR-binding protein	0.0134	0.6885	0.7988
Giardia lamblia	PHD finger protein 15	0.0029	0.0653	1
Echinococcus multilocularis	geminin	0.0186	1	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0035	0.1017	0.0888
Loa Loa (eye worm)	jmjC domain-containing protein	0.0035	0.1017	0.1107
Echinococcus multilocularis	muscleblind protein 1	0.0163	0.8619	0.86
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.046	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0592	0.061
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0026	0.046	1
Echinococcus granulosus	lysine specific demethylase 5A	0.0035	0.1017	0.0888
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.2031	0.1917
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0026	0.046	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0134	0.6885	0.684
Leishmania major	4-coumarate:coa ligase-like protein	0.0026	0.046	0.7063
Schistosoma mansoni	tar DNA-binding protein	0.0134	0.6885	0.684
Loa Loa (eye worm)	TAR-binding protein	0.0134	0.6885	0.7971
Leishmania major	4-coumarate:coa ligase-like protein	0.0026	0.046	0.7063
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0029	0.0653	0.0518
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.046	0.0534
Loa Loa (eye worm)	cytochrome P450 family protein	0.003	0.0725	0.0764
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.2031	0.1917
Loa Loa (eye worm)	PHD-finger family protein	0.0029	0.0653	0.0681
Leishmania major	hypothetical protein, conserved	0.0028	0.0592	1
Brugia malayi	PHD-finger family protein	0.0029	0.0653	0.0758
Schistosoma mansoni	hypothetical protein	0.0186	1	1
Loa Loa (eye worm)	hypothetical protein	0.0163	0.8619	1
Plasmodium falciparum	phd finger protein, putative	0.0029	0.0653	1
Treponema pallidum	exodeoxyribonuclease (exoA)	0.002	0.0142	0.5
Echinococcus multilocularis	tar DNA binding protein	0.0134	0.6885	0.684
Echinococcus granulosus	muscleblind protein	0.0163	0.8619	0.86
Loa Loa (eye worm)	jmjC domain-containing protein	0.006	0.2497	0.2838
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0095	0.4594	0.4516
Brugia malayi	RNA recognition motif domain containing protein	0.0134	0.6885	0.7988
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.2031	0.1917
Entamoeba histolytica	hypothetical protein	0.0117	0.5891	1
Entamoeba histolytica	hypothetical protein	0.0117	0.5891	1
Plasmodium vivax	ataxin-2 like protein, putative	0.0028	0.0592	0.896
Echinococcus multilocularis	peregrin	0.0029	0.0653	0.0518
Trypanosoma brucei	PAB1-binding protein , putative	0.0028	0.0592	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0028	0.0592	0.896
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0035	0.1017	0.0888
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0029	0.0653	0.0518
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0117	0.5891	0.5832
Loa Loa (eye worm)	hypothetical protein	0.005	0.189	0.2128
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0019	0.0071	0.139
Entamoeba histolytica	hypothetical protein	0.0117	0.5891	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0026	0.046	1
Loa Loa (eye worm)	hypothetical protein	0.0163	0.8619	1
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.002	0.0142	0.1822
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.002	0.0142	0.5
Echinococcus multilocularis	lysine specific demethylase 5A	0.0035	0.1017	0.0888
Echinococcus granulosus	PHD finger protein rhinoceros	0.0029	0.0653	0.0518
Onchocerca volvulus	Alhambra homolog	0.0029	0.0653	1
Toxoplasma gondii	PHD-finger domain-containing protein	0.0029	0.0653	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0052	0.2031	0.2357
Schistosoma mansoni	hypothetical protein	0.0029	0.0653	0.0518
Toxoplasma gondii	PHD-finger domain-containing protein	0.0029	0.0653	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0026	0.046	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0026	0.046	0.5
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0026	0.046	1
Brugia malayi	hypothetical protein	0.0028	0.0592	0.0687
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.2031	0.1917
Brugia malayi	Bromodomain containing protein	0.0029	0.0653	0.0758
Schistosoma mansoni	transcription factor LCR-F1	0.0117	0.5891	0.5832
Loa Loa (eye worm)	hypothetical protein	0.0026	0.046	0.0455
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.046	0.0554
Brugia malayi	exodeoxyribonuclease III family protein	0.002	0.0142	0.0165
Brugia malayi	jmjC domain containing protein	0.0095	0.4594	0.533
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0026	0.046	1
Brugia malayi	RNA binding protein	0.0134	0.6885	0.7988
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.2031	0.1917
Brugia malayi	Muscleblind-like protein	0.0163	0.8619	1
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0019	0.0071	0.5
Toxoplasma gondii	LsmAD domain-containing protein	0.0028	0.0592	0.8816
Echinococcus granulosus	jumonji domain containing protein	0.004	0.1331	0.1207
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.002	0.0142	0.1218
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0052	0.2031	0.2293
Schistosoma mansoni	jumonji domain containing protein	0.0076	0.3428	0.3333
Trichomonas vaginalis	ap endonuclease, putative	0.002	0.0142	0.5
Leishmania major	4-coumarate:coa ligase-like protein	0.0026	0.046	0.7063
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0026	0.046	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.046	0.0455
Schistosoma mansoni	hypothetical protein	0.0186	1	1
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.002	0.0142	0.0083
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0653	0.0681
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.2031	0.1917
Schistosoma mansoni	tar DNA-binding protein	0.0134	0.6885	0.684
Brugia malayi	jmjC domain containing protein	0.0035	0.1017	0.118
Brugia malayi	hypothetical protein	0.0117	0.5891	0.6834
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.046	0.0534
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.2031	0.1917
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.002	0.0142	0.1218
Trypanosoma cruzi	PAB1-binding protein , putative	0.0028	0.0592	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0134	0.6885	0.7971
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.046	0.0534
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.002	0.0142	0.2958
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.046	1
Echinococcus granulosus	peregrin	0.0029	0.0653	0.0518

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: CHEMBL587870

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 1084126