TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 781.895 | Formula: C39H55N7O10
H donors: 8 H acceptors: 10 LogP: 2.38 Rotable bonds: 28
Rule of 5 violations (Lipinski): 3
SMILES: CC(C[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)N(Cc1ccccc1)Cc1ccccc1)CC(=O)N)CC(=O)O)C
InChi: 1S/C39H55N7O10/c1-22(2)17-29(38(54)55)43-35(51)28(19-31(48)49)41-34(50)27(18-30(40)47)42-36(52)32(23(3)4)44-37(53)33(24(5)6)45-39(56)46(20-25-13-9-7-10-14-25)21-26-15-11-8-12-16-26/h7-16,22-24,27-29,32-33H,17-21H2,1-6H3,(H2,40,47)(H,41,50)(H,42,52)(H,43,51)(H,44,53)(H,45,56)(H,48,49)(H,54,55)/t27-,28-,29-,32-,33-/m0/s1
InChiKey: OOBMTKVATWETQX-HQRMYQIWSA-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	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0181	0.3371	0.7371
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0062	0.1019	0.2179
Brugia malayi	Hr1 repeat family protein	0.0045	0.0686	0.0686
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0045	0.0686	0.1018
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0032	0.0422	0.1556
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0181	0.3371	0.7371
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0456	0.066
Echinococcus granulosus	ryanodine receptor 44f	0.0187	0.3492	0.7637
Schistosoma mansoni	serine/threonine kinase	0.0045	0.0686	0.0847
Schistosoma mansoni	serine/threonine protein kinase	0.0047	0.0706	0.0872
Schistosoma mansoni	serine/threonine protein kinase	0.0047	0.0706	0.0872
Echinococcus granulosus	nervana 2	0.0087	0.1514	0.327
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0094	0.1653	0.3009
Echinococcus multilocularis	rac serine:threonine kinase	0.0094	0.1653	0.3578
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0045	0.0686	0.1442
Trichomonas vaginalis	AGC family protein kinase	0.0045	0.0686	0.261
Toxoplasma gondii	phosphoinositide phospholipase PIPLC	0.0018	0.0143	0.0464
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0143	0.0172
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0063	0.1039	0.1039
Trichomonas vaginalis	AGC family protein kinase	0.0139	0.2536	1
Loa Loa (eye worm)	hypothetical protein	0.0062	0.1019	0.1537
Echinococcus granulosus	ryanodine receptor 44f	0.0241	0.4562	1
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0087	0.1514	0.327
Loa Loa (eye worm)	phosphatidylinositol-specific phospholipase C	0.0018	0.0143	0.0172
Giardia lamblia	Kinase, AGC PKA	0.0088	0.1533	1
Toxoplasma gondii	AGC kinase	0.0133	0.2416	1
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0045	0.0686	0.1442
Trichomonas vaginalis	AGC family protein kinase	0.0045	0.0686	0.261
Echinococcus granulosus	expressed conserved protein	0.008	0.1372	0.2959
Brugia malayi	SH2 domain containing protein	0.0336	0.6454	0.6454
Echinococcus multilocularis	1 phosphatidylinositol 4,5 bisphosphate	0.0018	0.0143	0.0244
Echinococcus granulosus	NDR protein kinase	0.0045	0.0686	0.1442
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0032	0.0422	0.1556
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0096	0.1691	0.6627
Trichomonas vaginalis	AGC family protein kinase	0.0139	0.2536	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0096	0.1691	0.308
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0032	0.0422	0.1556
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0045	0.0686	0.1018
Leishmania major	phosphoinositide-specific phospholipase C, putative	0.0017	0.0122	0.0252
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.0013	0.0032	0.004
Onchocerca volvulus		0.0053	0.0831	1
Echinococcus multilocularis	nervana 2	0.0087	0.1514	0.327
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0032	0.0422	0.0723
Schistosoma mansoni	inositol 145-trisphosphate receptor	0.0419	0.8096	1
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0045	0.0686	0.1442
Schistosoma mansoni	serine/threonine protein kinase	0.0045	0.0686	0.0847
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0139	0.2536	0.3898
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0045	0.0686	0.1018
Loa Loa (eye worm)	Plcb4 protein	0.0017	0.0122	0.0141
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0032	0.0422	0.1556
Brugia malayi	Protein kinase domain containing protein	0.0045	0.0686	0.0686
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0062	0.1019	0.2179
Loa Loa (eye worm)	hypothetical protein	0.0328	0.6292	0.9747
Echinococcus multilocularis	phosphatidylinositol 3 kinase regulatory subunit	0.0088	0.1519	0.3282
Schistosoma mansoni	serine/threonine-protein kinase	0.0094	0.1653	0.2042
Brugia malayi	1-phosphatidylinositol-4,5-bisphosphate phosphodiesterase beta 4	0.0017	0.0122	0.0122
Schistosoma mansoni	ryanodine receptor related	0.0337	0.6466	0.7987
Echinococcus granulosus	Glutaredoxin protein 5	0.0087	0.1514	0.327
Brugia malayi	Protein kinase domain containing protein	0.0045	0.0686	0.0686
Loa Loa (eye worm)	hypothetical protein	0.0013	0.005	0.0028
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0096	0.1691	0.6627
Echinococcus multilocularis	serine threonine protein kinase	0.0047	0.0706	0.1487
Echinococcus granulosus	serine/threonine protein kinase	0.0094	0.1653	0.3578
Echinococcus granulosus	serine threonine protein kinase nrc	0.0088	0.1533	0.3313
Brugia malayi	Protein kinase domain containing protein	0.0139	0.2536	0.2536
Trypanosoma brucei	inositol 1,4,5-trisphosphate receptor	0.0284	0.5419	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0032	0.0422	0.1556
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0045	0.0686	0.1442
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	0.0088	0.1533	1
Trichomonas vaginalis	AGC family protein kinase	0.0139	0.2536	1
Brugia malayi	protein kinase C II.	0.0047	0.0706	0.0706
Entamoeba histolytica	MIR domain protein	0.0053	0.0831	0.319
Trichomonas vaginalis	mannosyltransferase 1, putative	0.0053	0.0831	0.319
Echinococcus granulosus	phosphatidylinositol 3 kinase regulatory subunit	0.0088	0.1519	0.3282
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0045	0.0686	0.1018
Echinococcus granulosus	1-Phosphatidylinositol-4,5-bisphosphate phosphodiesterase beta-4	0.0018	0.0143	0.0244
Leishmania major	phospholipase c-like protein	0.0018	0.0143	0.0309
Loa Loa (eye worm)	hypothetical protein	0.0274	0.5221	0.808
Entamoeba histolytica	protein kinase, putative	0.0045	0.0686	0.261
Trypanosoma cruzi	phosphoinositide-specific phospholipase C, putative	0.0018	0.0143	0.0205
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0133	0.2416	0.3712
Entamoeba histolytica	protein kinase, putative	0.0133	0.2416	0.9521
Echinococcus granulosus	stromal cell derived factor 2	0.0053	0.0831	0.1763
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0077	0.1302	0.5071
Brugia malayi	Phosphatidylinositol-specific phospholipase C, X domain containing protein	0.0017	0.0122	0.0122
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0066	0.1094	0.4241
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0045	0.0686	0.1442
Loa Loa (eye worm)	phosphatidylinositol 3	0.0161	0.2982	0.4593
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0096	0.1691	0.308
Entamoeba histolytica	protein kinase, putative	0.0139	0.2536	1
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0139	0.2536	0.4647
Entamoeba histolytica	protein kinase, putative	0.0139	0.2536	1
Brugia malayi	MIR domain containing protein	0.0053	0.0831	0.0831
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0045	0.0686	0.1442
Echinococcus granulosus	Protein kinase C brain isozyme	0.0047	0.0706	0.1487
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0029	0.0365	0.0618
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0096	0.1691	0.6627
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0047	0.0706	0.1049
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0045	0.0686	0.1442
Loa Loa (eye worm)	MIR domain-containing protein	0.0053	0.0831	0.1243
Trypanosoma brucei	phosphoinositide-specific phospholipase C	0.0018	0.0143	0.0205
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0045	0.0686	0.1442
Brugia malayi	phosphatidylinositol 4-kinase, catalytic, alpha polypeptide	0.0013	0.0032	0.0032
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0045	0.0686	0.1442
Schistosoma mansoni	serine/threonine protein kinase	0.0045	0.0686	0.0847
Echinococcus multilocularis	expressed conserved protein	0.008	0.1372	0.2959
Echinococcus granulosus	protein kinase c epsilon type	0.0047	0.0706	0.1487
Echinococcus multilocularis	Glutaredoxin protein 5	0.0087	0.1514	0.327
Echinococcus granulosus	serine:threonine protein kinase N2	0.0045	0.0686	0.1442
Echinococcus granulosus	protein kinase c iota type	0.0045	0.0686	0.1442
Schistosoma mansoni	hypothetical protein	0.008	0.1372	0.1695
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0045	0.0686	0.1018
Schistosoma mansoni	serine/threonine-protein kinase	0.0094	0.1653	0.2042
Trichomonas vaginalis	AGC family protein kinase	0.0052	0.0805	0.3089
Trichomonas vaginalis	AGC family protein kinase	0.0139	0.2536	1
Schistosoma mansoni	inositol 145-trisphosphate receptor	0.0274	0.5221	0.6449
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0046	0.0704	0.364
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0032	0.0422	0.0422
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0033	0.0442	0.0546
Trichomonas vaginalis	serine/threonine-protein kinase sgk, putative	0.0045	0.0666	0.2533
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0122	0.0141
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0096	0.1691	0.6627
Echinococcus multilocularis	protein kinase c iota type	0.0045	0.0686	0.1442
Echinococcus granulosus	nervana 2	0.0087	0.1514	0.327
Brugia malayi	p70 ribosomal S6 kinase beta	0.0133	0.2416	0.2416
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.0088	0.1533	0.3313
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0094	0.1653	0.6475
Trypanosoma cruzi	inositol 1,4,5-trisphosphate receptor, putative	0.0284	0.5419	1
Trichomonas vaginalis	AGC family protein kinase	0.0139	0.2536	1
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.0088	0.1533	0.3313
Trypanosoma cruzi	Protein kinase B	0.0094	0.1653	0.3009
Entamoeba histolytica	protein kinase 2, putative	0.0088	0.1533	0.5996
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0088	0.1533	0.2786
Loa Loa (eye worm)	hypothetical protein	0.0322	0.6169	0.9555
Plasmodium falciparum	phosphoinositide-specific phospholipase C	0.0017	0.0122	0.0601
Schistosoma mansoni	serine/threonine protein kinase	0.0047	0.0706	0.0872
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	0.0088	0.1533	1
Trichomonas vaginalis	AGC family protein kinase	0.0139	0.2536	1
Loa Loa (eye worm)	hypothetical protein	0.0336	0.6454	1
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0686	0.1018
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0087	0.1514	0.327
Schistosoma mansoni	serine/threonine protein kinase	0.0045	0.0686	0.0847
Schistosoma mansoni	vav2	0.0013	0.005	0.0062
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0066	0.1094	0.4241
Leishmania major	hypothetical protein, conserved	0.0193	0.3615	1
Echinococcus multilocularis	protein kinase c epsilon type	0.0047	0.0706	0.1487
Brugia malayi	Variant SH3 domain containing protein	0.0136	0.2477	0.2477
Schistosoma mansoni	stromal cell-derived factor 2 precursor-like protein	0.0053	0.0831	0.1026
Leishmania major	phosphatidylinositol-specific phospholipase-like protein	0.0017	0.0122	0.0252
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0085	0.1464	0.1464
Loa Loa (eye worm)	phosphatidylinositol 3	0.0029	0.0365	0.0519
Echinococcus multilocularis	ryanodine receptor 44f	0.0187	0.3492	0.7637
Trichomonas vaginalis	AGC family protein kinase	0.0045	0.0686	0.261
Schistosoma mansoni	ryanodine receptor 1 skeletal muscle	0.0091	0.1588	0.1961
Entamoeba histolytica	hypothetical protein	0.0077	0.1302	0.5071
Trichomonas vaginalis	AGC family protein kinase	0.0139	0.2536	1
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0094	0.1653	0.6475
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0043	0.0629	0.2386
Schistosoma mansoni	phospholipase C beta	0.0017	0.0122	0.0151
Echinococcus multilocularis	stromal cell derived factor 2	0.0053	0.0831	0.1763
Echinococcus multilocularis	nervana 2	0.0087	0.1514	0.327
Echinococcus multilocularis	ryanodine receptor 44f	0.0241	0.4562	1
Brugia malayi	Ryanodine Receptor TM 4-6 family protein	0.0337	0.6466	0.6466
Echinococcus granulosus	protein kinase C gamma type	0.0047	0.0706	0.1487
Plasmodium vivax	phospholipase C-like, putative	0.0017	0.0122	0.0601
Schistosoma mansoni	atypical protein kinase C	0.0045	0.0686	0.0847
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0047	0.0706	0.1487
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0032	0.0422	0.0723
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0181	0.3371	0.4164
Brugia malayi	Phosphatidylinositol-specific phospholipase C, X domain containing protein	0.0018	0.0143	0.0143
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0013	0.0032	0.004
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0143	0.0172
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0093	0.1635	0.6402
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0096	0.1691	0.1691
Schistosoma mansoni	serine/threonine protein kinase	0.0045	0.0686	0.0847
Loa Loa (eye worm)	ryanodine receptor	0.0091	0.1588	0.2423
Loa Loa (eye worm)	hypothetical protein	0.0241	0.4562	0.7054
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0136	0.2477	0.3807

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 11 uM	The compound was tested in vitro for inhibitory activity against Herpes Simplex Virus type 2 ribonucleotide reductase	ChEMBL.	No reference
IC50 (binding)	= 24 uM	Inhibitory activity of YAGAVVNDL against Herpes Simplex Virus type 2 (HSV-2) ribonucleotide reductase determined as control	ChEMBL.	No reference
Relative potency (binding)	= 2.2	Relative potency of the compound to that of YAGAVVNDL against Herpes Simplex Virus type 2 ribonucleotide reductase	ChEMBL.	No reference

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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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Detailed information for compound 21977