TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 697.001 | Formula: C45H64N2O4
H donors: 1 H acceptors: 3 LogP: 10.24 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](c1cc(CC[C@H]([C@H]2CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3CC[C@H]3[C@]2(C)CC[C@H](C3)OC(=O)C)C)nc2c1cc(OC)cc2)O
InChi: 1S/C45H64N2O4/c1-7-29-26-47-21-18-30(29)22-42(47)43(49)37-24-32(46-41-15-11-33(50-6)25-36(37)41)10-8-27(2)38-13-14-39-35-12-9-31-23-34(51-28(3)48)16-19-44(31,4)40(35)17-20-45(38,39)5/h7,11,15,24-25,27,29-31,34-35,38-40,42-43,49H,1,8-10,12-14,16-23,26H2,2-6H3/t27-,29+,30+,31-,34-,35+,38-,39+,40+,42+,43+,44+,45-/m1/s1
InChiKey: JMEZSSFOFDKZTL-YYLHEOGQSA-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 multilocularis	pyruvate kinase	0.0952	0.0357	0.0539
Loa Loa (eye worm)	AGC/NDR protein kinase	0.449	0.3082	0.2987
Trichomonas vaginalis	AGC family protein kinase	0.449	0.3082	0.2826
Echinococcus granulosus	serine/threonine protein kinase	0.9079	0.6616	1
Echinococcus granulosus	pyruvate kinase	0.0952	0.0357	0.0539
Echinococcus granulosus	pyruvate kinase	0.0952	0.0357	0.0539
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.871	0.6332	0.9545
Trichomonas vaginalis	AGC family protein kinase	1.3473	1	1
Brugia malayi	Protein kinase domain containing protein	0.449	0.3082	0.2826
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.449	0.3082	0.2987
Echinococcus multilocularis	protein kinase c epsilon type	0.449	0.3082	0.4658
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.8613	0.6257	0.9457
Echinococcus multilocularis	serine:threonine protein kinase 38	0.449	0.3082	0.4658
Giardia lamblia	Pyruvate kinase	0.0952	0.0357	0.0564
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.449	0.3082	0.4658
Echinococcus multilocularis	serine:threonine protein kinase N2	0.449	0.3082	0.4658
Onchocerca volvulus	Pyruvate kinase homolog	0.0952	0.0357	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.449	0.3082	0.4658
Entamoeba histolytica	PH domain containing protein kinase, putative	0.9079	0.6616	0.657
Trichomonas vaginalis	AGC family protein kinase	0.486	0.3367	0.3121
Schistosoma mansoni	pyruvate kinase	0.0952	0.0357	0.0539
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.9079	0.6616	1
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.449	0.3082	0.4658
Mycobacterium tuberculosis	Probable pyruvate kinase PykA	0.0952	0.0357	0.5
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	0.871	0.6332	1
Trypanosoma brucei	rac serine-threonine kinase, putative	1.3473	1	1
Plasmodium falciparum	pyruvate kinase	0.0952	0.0357	0.0564
Schistosoma mansoni	serine/threonine kinase	0.449	0.3082	0.4658
Echinococcus multilocularis	nervana 2	0.8613	0.6257	0.9457
Trichomonas vaginalis	AGC family protein kinase	1.3473	1	1
Echinococcus multilocularis	protein kinase c iota type	0.449	0.3082	0.4658
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.8613	0.6257	0.9457
Onchocerca volvulus	Pyruvate kinase homolog	0.0952	0.0357	0.5
Echinococcus multilocularis	pyruvate kinase	0.0952	0.0357	0.0539
Trichomonas vaginalis	AGC family protein kinase	1.3473	1	1
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.871	0.6332	0.957
Echinococcus granulosus	Glutaredoxin protein 5	0.8613	0.6257	0.9457
Leishmania major	pyruvate kinase	0.0952	0.0357	0.5
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.449	0.3082	0.4658
Echinococcus granulosus	serine:threonine protein kinase N2	0.449	0.3082	0.4658
Loa Loa (eye worm)	pyruvate kinase	0.0952	0.0357	0.0225
Schistosoma mansoni	serine/threonine protein kinase	0.449	0.3082	0.4658
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.449	0.3082	0.2987
Giardia lamblia	Kinase, AGC PKA	0.871	0.6332	1
Toxoplasma gondii	pyruvate kinase PyK1	0.0952	0.0357	0.0367
Brugia malayi	Hr1 repeat family protein	0.449	0.3082	0.2826
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.449	0.3082	0.2987
Trichomonas vaginalis	AGC family protein kinase	1.3473	1	1
Entamoeba histolytica	protein kinase, putative	1.3473	1	1
Trichomonas vaginalis	AGC family protein kinase	1.3473	1	1
Echinococcus granulosus	protein kinase c epsilon type	0.449	0.3082	0.4658
Schistosoma mansoni	serine/threonine-protein kinase	0.9079	0.6616	1
Echinococcus multilocularis	pyruvate kinase	0.0751	0.0202	0.0306
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	0.871	0.6332	1
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.449	0.3082	0.2987
Loa Loa (eye worm)	pyruvate kinase	0.0952	0.0357	0.0225
Entamoeba histolytica	protein kinase, putative	1.3104	0.9715	0.9712
Trichomonas vaginalis	AGC family protein kinase	1.3473	1	1
Brugia malayi	p70 ribosomal S6 kinase beta	1.3104	0.9715	0.9705
Chlamydia trachomatis	pyruvate kinase	0.0952	0.0357	0.5
Echinococcus granulosus	serine threonine protein kinase nrc	0.871	0.6332	0.957
Loa Loa (eye worm)	hypothetical protein	0.0952	0.0357	0.0225
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.449	0.3082	0.4658
Echinococcus granulosus	nervana 2	0.8613	0.6257	0.9457
Schistosoma mansoni	serine/threonine protein kinase	0.449	0.3082	0.4658
Echinococcus granulosus	protein kinase c iota type	0.449	0.3082	0.4658
Echinococcus granulosus	nervana 2	0.8613	0.6257	0.9457
Mycobacterium ulcerans	pyruvate kinase	0.0952	0.0357	0.5
Entamoeba histolytica	protein kinase, putative	0.449	0.3082	0.2987
Leishmania major	pyruvate kinase	0.0952	0.0357	0.5
Mycobacterium leprae	Probable pyruvate kinase PykA	0.0952	0.0357	0.5
Toxoplasma gondii	AGC kinase	1.3104	0.9715	1
Entamoeba histolytica	protein kinase 2, putative	0.871	0.6332	0.6282
Echinococcus granulosus	protein kinase C gamma type	0.449	0.3082	0.4658
Loa Loa (eye worm)	pyruvate kinase	0.0952	0.0357	0.0225
Brugia malayi	protein kinase C II.	0.449	0.3082	0.2826
Trichomonas vaginalis	AGC family protein kinase	0.449	0.3082	0.2826
Schistosoma mansoni	serine/threonine protein kinase	0.449	0.3082	0.4658
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.449	0.3082	0.4658
Schistosoma mansoni	atypical protein kinase C	0.449	0.3082	0.4658
Trichomonas vaginalis	AGC family protein kinase	0.449	0.3082	0.2826
Loa Loa (eye worm)	AGC/AKT protein kinase	1.3473	1	1
Entamoeba histolytica	PH domain containing protein kinase, putative	0.9079	0.6616	0.657
Schistosoma mansoni	pyruvate kinase	0.0952	0.0357	0.0539
Echinococcus multilocularis	serine:threonine protein kinase N2	0.449	0.3082	0.4658
Echinococcus multilocularis	rac serine:threonine kinase	0.9079	0.6616	1
Schistosoma mansoni	serine/threonine protein kinase	0.449	0.3082	0.4658
Echinococcus multilocularis	nervana 2	0.8613	0.6257	0.9457
Brugia malayi	Protein kinase domain containing protein	0.449	0.3082	0.2826
Onchocerca volvulus	Pyruvate kinase homolog	0.0952	0.0357	0.5
Loa Loa (eye worm)	AGC/PKN protein kinase	0.449	0.3082	0.2987
Echinococcus granulosus	NDR protein kinase	0.449	0.3082	0.4658
Echinococcus multilocularis	serine threonine protein kinase	0.449	0.3082	0.4658
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.871	0.6332	0.957
Trypanosoma cruzi	Protein kinase B	0.9079	0.6616	1
Schistosoma mansoni	serine/threonine-protein kinase	0.9079	0.6616	1
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.449	0.3082	0.4658
Entamoeba histolytica	protein kinase, putative	1.3473	1	1
Echinococcus multilocularis	Glutaredoxin protein 5	0.8613	0.6257	0.9457
Trichomonas vaginalis	AGC family protein kinase	1.3473	1	1
Trichomonas vaginalis	serine/threonine-protein kinase sgk, putative	0.4394	0.3007	0.2749
Echinococcus granulosus	Protein kinase C brain isozyme	0.449	0.3082	0.4658
Schistosoma mansoni	serine/threonine protein kinase	0.449	0.3082	0.4658
Loa Loa (eye worm)	hypothetical protein	0.449	0.3082	0.2987
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.449	0.3082	0.4658
Plasmodium vivax	pyruvate kinase, putative	0.0952	0.0357	0.0564
Schistosoma mansoni	serine/threonine protein kinase	0.449	0.3082	0.4658
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	1.3104	0.9715	0.9712

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.81 ug ml-1	Antiplasmodial activity against erythrocytic stage of chloroquine-sensitive Plasmodium falciparum 3D7 assessed as parasite LDH activity by three-fold serial dilution method	ChEMBL.	23816880
IC50 (functional)	= 2.97 ug ml-1	Antitrypanosomal activity against Trypanosoma brucei brucei Lister 427 bloodstream form assessed as parasite LDH activity by three-fold serial dilution method	ChEMBL.	23816880
IC50 (ADMET)	= 7.79 ug ml-1	Cytotoxicity against human WI38 cells by MTT assay	ChEMBL.	23816880
IC50 (functional)	= 13.67 ug ml-1	Antileishmanial activity against Leishmania mexicana mexicana MHOM/BZ/84/BEL46 promastigotes assessed as parasite LDH activity by three-fold serial dilution method	ChEMBL.	23816880

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference
Leishmania mexicana		23816880
Homo sapiens	ChEMBL23	23816880
Trypanosoma brucei gambiense		23816880
Plasmodium falciparum	ChEMBL23	23816880

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: CHEMBL2413273

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1771051