TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 488.58 | Formula: C24H36N6O5
H donors: 6 H acceptors: 5 LogP: -1.9 Rotable bonds: 17
Rule of 5 violations (Lipinski): 2
SMILES: NCCC[C@@H](C(=O)N[C@H](C(=O)O)CC(=O)NCCCC(Nc1cc(OC)cc2c1nccc2)C)N
InChi: 1S/C24H36N6O5/c1-15(29-19-13-17(35-2)12-16-7-5-11-28-22(16)19)6-4-10-27-21(31)14-20(24(33)34)30-23(32)18(26)8-3-9-25/h5,7,11-13,15,18,20,29H,3-4,6,8-10,14,25-26H2,1-2H3,(H,27,31)(H,30,32)(H,33,34)/t15?,18-,20-/m0/s1
InChiKey: NIJBRBBXFQJTRG-AKPNPTIESA-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
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0453	0.026	0.026
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.2165	0.6997	0.8794
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0453	0.026	0.0327
Trichomonas vaginalis	AGC family protein kinase	0.0453	0.026	0.1511
Trichomonas vaginalis	AGC family protein kinase	0.0453	0.026	0.1511
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0453	0.026	0.026
Trichomonas vaginalis	AGC family protein kinase	0.0453	0.026	0.1511
Echinococcus multilocularis	protein kinase c iota type	0.0773	0.152	0.152
Trichomonas vaginalis	AGC family protein kinase	0.0453	0.026	0.1511
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0453	0.026	0.0327
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.2089	0.6697	0.6697
Echinococcus granulosus	protein kinase C gamma type	0.2608	0.874	0.874
Trichomonas vaginalis	AGC family protein kinase	0.0453	0.026	0.1511
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0453	0.026	0.0327
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0453	0.026	0.026
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0453	0.026	0.026
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0453	0.026	0.026
Giardia lamblia	Dipeptidyl-peptidase I precursor	0.0818	0.1698	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0453	0.026	0.026
Entamoeba histolytica	protein kinase, putative	0.0453	0.026	0.5
Loa Loa (eye worm)	hypothetical protein	0.0453	0.026	0.0327
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.2928	1	1
Toxoplasma gondii	preprocathepsin c precursor, putative	0.0818	0.1698	1
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0453	0.026	0.0327
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0453	0.026	0.026
Trichomonas vaginalis	AGC family protein kinase	0.0453	0.026	0.1511
Brugia malayi	protein kinase C II.	0.084	0.1782	0.1903
Echinococcus granulosus	NDR protein kinase	0.0453	0.026	0.026
Trichomonas vaginalis	AGC family protein kinase	0.0453	0.026	0.1511
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0453	0.026	0.0327
Echinococcus granulosus	protein kinase c epsilon type	0.084	0.1782	0.1782
Plasmodium vivax	dipeptidyl aminopeptidase 2, putative	0.0818	0.1698	0.5
Loa Loa (eye worm)	hypothetical protein	0.2409	0.7957	1
Schistosoma mansoni	atypical protein kinase C	0.0773	0.152	0.152
Echinococcus granulosus	RNA directed DNA polymerase	0.2089	0.6697	0.6697
Plasmodium vivax	dipeptidyl aminopeptidase 1, putative	0.0818	0.1698	0.5
Schistosoma mansoni	serine/threonine kinase	0.0453	0.026	0.026
Plasmodium falciparum	dipeptidyl aminopeptidase 1	0.0818	0.1698	0.5
Brugia malayi	Protein kinase c protein 2	0.2485	0.8257	1
Echinococcus granulosus	serine:threonine protein kinase N2	0.0453	0.026	0.026
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0453	0.026	0.026
Schistosoma mansoni	serine/threonine protein kinase	0.0453	0.026	0.026
Echinococcus multilocularis	protein kinase c epsilon type	0.084	0.1782	0.1782
Entamoeba histolytica	protein kinase, putative	0.0453	0.026	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.2928	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.084	0.1782	0.1782
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.084	0.1782	0.2239
Schistosoma mansoni	dipeptidyl-peptidase I (C01 family)	0.0818	0.1698	0.1698
Schistosoma mansoni	serine/threonine protein kinase	0.0453	0.026	0.026
Trichomonas vaginalis	AGC family protein kinase	0.0453	0.026	0.1511
Entamoeba histolytica	protein kinase, putative	0.0453	0.026	0.5
Echinococcus multilocularis	RNA directed DNA polymerase	0.2089	0.6697	0.6697
Schistosoma mansoni	serine/threonine protein kinase	0.2928	1	1
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0453	0.026	0.026
Trichomonas vaginalis	AGC family protein kinase	0.0453	0.026	0.1511
Onchocerca volvulus		0.0387	0	0.5
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0453	0.026	0.5
Echinococcus granulosus	protein kinase c iota type	0.0773	0.152	0.152
Plasmodium falciparum	dipeptidyl aminopeptidase 2	0.0818	0.1698	0.5
Echinococcus multilocularis	serine threonine protein kinase	0.2608	0.874	0.874
Toxoplasma gondii	cathepsin CPC1	0.0818	0.1698	1
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0453	0.026	0.0327
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0453	0.026	0.0327
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0453	0.026	0.026
Loa Loa (eye worm)	hypothetical protein	0.2089	0.6697	0.8417
Trichomonas vaginalis	AGC family protein kinase	0.0453	0.026	0.1511
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0508	0.0476	1
Schistosoma mansoni	serine/threonine protein kinase	0.0453	0.026	0.026
Entamoeba histolytica	protein kinase, putative	0.0453	0.026	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0453	0.026	0.1511

Activities

Activity type	Assay description	Source	Reference
Activity (functional)	Antimicrobial activity against Escherichia coli ATCC 35218 by CLSI method	ChEMBL.	22483965
IC50 (functional)	Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 assessed as plasmodial LDH activity	ChEMBL.	22483965
IC50 (functional)	Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 assessed as plasmodial LDH activity	ChEMBL.	22483965
IC50 (functional)	Antileishmanial activity against Leishmania donovani promastigote by by Alamar Blue assay	ChEMBL.	22483965
IC90 (functional)	Antileishmanial activity against Leishmania donovani promastigote by by Alamar Blue assay	ChEMBL.	22483965

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: CHEMBL2022104

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1634428