TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 704.861 | Formula: C33H56N10O7
H donors: 10 H acceptors: 7 LogP: -1.51 Rotable bonds: 29
Rule of 5 violations (Lipinski): 3
SMILES: CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=O)N)N)CCCNC(=N)N)CC(C)C)C
InChi: 1S/C33H56N10O7/c1-5-20(4)26(30(47)42-25(31(48)49)18-21-11-7-6-8-12-21)43-29(46)24(17-19(2)3)41-28(45)23(14-10-15-38-32(35)36)40-27(44)22(34)13-9-16-39-33(37)50/h6-8,11-12,19-20,22-26H,5,9-10,13-18,34H2,1-4H3,(H,40,44)(H,41,45)(H,42,47)(H,43,46)(H,48,49)(H4,35,36,38)(H3,37,39,50)/t20-,22-,23-,24-,25-,26-/m0/s1
InChiKey: QNAMMETVWAXXEU-YNAZAZDCSA-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	cyclin B	0.006	0.0543	0.0678
Trichomonas vaginalis	AGC family protein kinase	0.019	0.3031	0.3031
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	0.0369	0.6445	0.5
Trichomonas vaginalis	cyclins, putative	0.006	0.0543	0.0543
Echinococcus granulosus	Glutaredoxin protein 5	0.0365	0.6367	0.9876
Trichomonas vaginalis	cyclins, putative	0.0038	0.0114	0.0114
Echinococcus granulosus	protein kinase C gamma type	0.019	0.3031	0.4608
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.0369	0.6445	1
Trichomonas vaginalis	cyclin B, putative	0.006	0.0543	0.0543
Schistosoma mansoni	cyclin B	0.006	0.0543	0.0678
Leishmania major	cyclin	0.006	0.0543	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0556	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.019	0.3031	0.4608
Echinococcus multilocularis	nervana 2	0.0365	0.6367	0.9876
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0369	0.6445	0.6404
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.019	0.3031	0.2951
Schistosoma mansoni	serine/threonine protein kinase	0.019	0.3031	0.4608
Trichomonas vaginalis	cyclin B, putative	0.0038	0.0114	0.0114
Loa Loa (eye worm)	AGC/PKN protein kinase	0.019	0.3031	0.2951
Echinococcus multilocularis	serine:threonine protein kinase 38	0.019	0.3031	0.4608
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0365	0.6367	0.9876
Trichomonas vaginalis	cyclins, putative	0.006	0.0543	0.0543
Echinococcus multilocularis	nervana 2	0.0365	0.6367	0.9876
Brugia malayi	Cyclin, N-terminal domain containing protein	0.006	0.0543	0.0434
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0556	1	1
Toxoplasma gondii	AGC kinase	0.0556	1	0.5
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.019	0.3031	0.4608
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.019	0.3031	0.2951
Echinococcus granulosus	Protein kinase C brain isozyme	0.019	0.3031	0.4608
Echinococcus granulosus	NDR protein kinase	0.019	0.3031	0.4608
Onchocerca volvulus		0.006	0.0543	0.5
Trichomonas vaginalis	cyclin B, putative	0.006	0.0543	0.0543
Trichomonas vaginalis	serine/threonine-protein kinase sgk, putative	0.0186	0.2953	0.2953
Schistosoma mansoni	serine/threonine protein kinase	0.019	0.3031	0.4608
Echinococcus multilocularis	protein kinase c epsilon type	0.019	0.3031	0.4608
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0369	0.6445	1
Brugia malayi	protein kinase C II.	0.019	0.3031	0.2951
Trichomonas vaginalis	cyclin A, putative	0.006	0.0543	0.0543
Loa Loa (eye worm)	hypothetical protein	0.006	0.0543	0.0434
Trichomonas vaginalis	AGC family protein kinase	0.019	0.3031	0.3031
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.019	0.3031	0.4608
Schistosoma mansoni	atypical protein kinase C	0.019	0.3031	0.4608
Schistosoma mansoni	serine/threonine-protein kinase	0.0369	0.6445	1
Trichomonas vaginalis	cyclin B, putative	0.006	0.0543	0.0543
Trichomonas vaginalis	cyclin B3, putative	0.0038	0.0114	0.0114
Trichomonas vaginalis	AGC family protein kinase	0.0556	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.019	0.3031	0.4608
Echinococcus multilocularis	serine:threonine protein kinase N2	0.019	0.3031	0.4608
Schistosoma mansoni	serine/threonine kinase	0.019	0.3031	0.4608
Schistosoma mansoni	serine/threonine protein kinase	0.019	0.3031	0.4608
Loa Loa (eye worm)	hypothetical protein	0.019	0.3031	0.2951
Schistosoma mansoni	serine/threonine protein kinase	0.019	0.3031	0.4608
Brugia malayi	Protein kinase domain containing protein	0.019	0.3031	0.2951
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.0369	0.6445	1
Trichomonas vaginalis	cyclin D, putative	0.0038	0.0114	0.0114
Giardia lamblia	Kinase, AGC PKA	0.0369	0.6445	1
Entamoeba histolytica	protein kinase, putative	0.0556	1	1
Echinococcus granulosus	nervana 2	0.0365	0.6367	0.9876
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0365	0.6367	0.9876
Trichomonas vaginalis	AGC family protein kinase	0.0556	1	1
Trichomonas vaginalis	AGC family protein kinase	0.019	0.3031	0.3031
Echinococcus multilocularis	rac serine:threonine kinase	0.0369	0.6445	1
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0369	0.6445	1
Trichomonas vaginalis	AGC family protein kinase	0.019	0.3031	0.3031
Trichomonas vaginalis	cyclins, putative	0.006	0.0543	0.0543
Loa Loa (eye worm)	hypothetical protein	0.006	0.0543	0.0434
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.019	0.3031	0.4608
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.019	0.3031	0.2951
Echinococcus granulosus	nervana 2	0.0365	0.6367	0.9876
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.019	0.3031	0.4608
Entamoeba histolytica	protein kinase, putative	0.019	0.3031	0.2951
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.019	0.3031	0.4608
Trichomonas vaginalis	AGC family protein kinase	0.0556	1	1
Entamoeba histolytica	protein kinase, putative	0.0556	1	1
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.019	0.3031	0.4608
Echinococcus multilocularis	serine:threonine protein kinase N2	0.019	0.3031	0.4608
Trichomonas vaginalis	cyclin D, putative	0.0038	0.0114	0.0114
Schistosoma mansoni	serine/threonine-protein kinase	0.0369	0.6445	1
Schistosoma mansoni	serine/threonine protein kinase	0.019	0.3031	0.4608
Echinococcus granulosus	serine threonine protein kinase nrc	0.0369	0.6445	1
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0556	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0556	1	1
Brugia malayi	Protein kinase domain containing protein	0.0556	1	1
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.019	0.3031	0.2951
Brugia malayi	Protein kinase domain containing protein	0.019	0.3031	0.2951
Brugia malayi	Hr1 repeat family protein	0.019	0.3031	0.2951
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.019	0.3031	0.4608
Leishmania major	CYC2-like cyclin, putative,cyclin 6, putative	0.006	0.0543	0.5
Echinococcus granulosus	serine:threonine protein kinase N2	0.019	0.3031	0.4608
Trichomonas vaginalis	AGC family protein kinase	0.0556	1	1
Echinococcus multilocularis	cyclin B	0.006	0.0543	0.0678
Loa Loa (eye worm)	AGC/NDR protein kinase	0.019	0.3031	0.2951
Trypanosoma cruzi	Protein kinase B	0.0369	0.6445	1
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	0.0369	0.6445	1
Echinococcus granulosus	serine/threonine protein kinase	0.0369	0.6445	1
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0556	1	1
Entamoeba histolytica	cyclin, putative	0.006	0.0543	0.0434
Entamoeba histolytica	protein kinase 2, putative	0.0369	0.6445	0.6404
Trichomonas vaginalis	AGC family protein kinase	0.0556	1	1
Echinococcus granulosus	protein kinase c iota type	0.019	0.3031	0.4608
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0369	0.6445	0.6404
Echinococcus multilocularis	protein kinase c iota type	0.019	0.3031	0.4608
Echinococcus multilocularis	Glutaredoxin protein 5	0.0365	0.6367	0.9876
Brugia malayi	Cyclin, N-terminal domain containing protein	0.006	0.0543	0.0434
Trichomonas vaginalis	cyclins, putative	0.006	0.0543	0.0543
Echinococcus multilocularis	serine threonine protein kinase	0.019	0.3031	0.4608
Giardia lamblia	G2/mitotic-specific cyclin B	0.006	0.0543	0.0678
Echinococcus granulosus	protein kinase c epsilon type	0.019	0.3031	0.4608
Trichomonas vaginalis	conserved hypothetical protein	0.0038	0.0114	0.0114
Entamoeba histolytica	protein kinase, putative	0.0556	1	1
Trichomonas vaginalis	cyclin B, putative	0.006	0.0543	0.0543

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 40.46 uM	Inhibition of human recombinant CDK4/Cyclin D1 using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay	ChEMBL.	25454794
IC50 (binding)	= 43.17 uM	Inhibition of human recombinant CDK2/Cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay	ChEMBL.	25454794

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: CHEMBL3393767

Bibliographic References

1 literature reference was collected for this gene.

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

Detailed information for compound 2017866