TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 898.141 | Formula: C43H79N9O11
H donors: 11 H acceptors: 11 LogP: 1.12 Rotable bonds: 37
Rule of 5 violations (Lipinski): 4
SMILES: NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)[C@H](CC)C)C(C)C)[C@H](O)C)CC(C)C)[C@H](CC)C)[C@H](CC)C
InChi: 1S/C43H79N9O11/c1-14-24(10)33(48-30(54)19-44)38(57)45-20-31(55)49-34(25(11)15-2)40(59)46-28(17-21(4)5)37(56)52-36(27(13)53)42(61)50-32(23(8)9)39(58)51-35(26(12)16-3)41(60)47-29(43(62)63)18-22(6)7/h21-29,32-36,53H,14-20,44H2,1-13H3,(H,45,57)(H,46,59)(H,47,60)(H,48,54)(H,49,55)(H,50,61)(H,51,58)(H,52,56)(H,62,63)/t24-,25-,26-,27+,28-,29-,32-,33-,34-,35-,36-/m0/s1
InChiKey: OGXCBGJXMJIZOH-UCYCYCQTSA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	major histocompatibility complex, class I, A	Starlite/ChEMBL	References

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
Plasmodium falciparum	LCCL domain-containing protein	0.0262	0.075	0.0454
Loa Loa (eye worm)	hypothetical protein	0.0262	0.075	0.075
Chlamydia trachomatis	ribonucleoside-diphosphate reductase subunit beta	0.0146	0.031	0.0181
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0113	0.0183	0.0183
Echinococcus granulosus	kelch ECH associated protein 1	0.0183	0.045	0.045
Mycobacterium tuberculosis	Ribonucleoside-diphosphate reductase (beta chain) NrdF1 (ribonucleotide reductase small subunit) (R2F protein)	0.0146	0.031	0.0149
Chlamydia trachomatis	DNA gyrase subunit B	0.0465	0.152	0.1407
Trypanosoma brucei	ribonucleoside-diphosphate reductase small chain	0.0146	0.031	0.0178
Loa Loa (eye worm)	hypothetical protein	0.0883	0.3106	0.3106
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0159	0.0358	0.0049
Brugia malayi	DNA topoisomerase II, alpha isozyme	0.0216	0.0575	0.0575
Schistosoma mansoni	serine-type protease inhibitor	0.0442	0.1432	0.1432
Schistosoma mansoni	hypothetical protein	0.0184	0.0452	0.0452
Schistosoma mansoni	rab6-interacting	0.0262	0.075	0.075
Echinococcus granulosus	RUN	0.0262	0.075	0.075
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0262	0.075	0.075
Trypanosoma cruzi	mitochondrial DNA topoisomerase II, putative	0.0353	0.1096	0.0811
Chlamydia trachomatis	DNA gyrase subunit A	0.0956	0.3381	0.3293
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.157	0.5711	0.5711
Trypanosoma cruzi	mitochondrial DNA topoisomerase II, putative	0.0353	0.1096	0.0811
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0262	0.075	0.075
Echinococcus multilocularis	ribonucleoside diphosphate reductase large	0.27	1	1
Loa Loa (eye worm)	doublecortin family protein	0.0262	0.075	0.075
Wolbachia endosymbiont of Brugia malayi	DNA gyrase, topoisomerase II, B subunit, GyrB	0.0465	0.152	0.1446
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0063	0.0063
Wolbachia endosymbiont of Brugia malayi	DNA gyrase subunit A	0.0956	0.3381	0.367
Schistosoma mansoni	serine-type protease inhibitor	0.0442	0.1432	0.1432
Schistosoma mansoni	lipoxygenase	0.1097	0.3918	0.3918
Trypanosoma brucei	ribonucleoside-diphosphate reductase small chain	0.0146	0.031	0.0178
Loa Loa (eye worm)	thymidylate synthase	0.0113	0.0183	0.0183
Treponema pallidum	ribonucleotide-diphosphate reductase subunit alpha	0.27	1	1
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0124	0.0124
Echinococcus granulosus	ribonucleoside diphosphate reductase subunit	0.0146	0.031	0.031
Echinococcus multilocularis	Polycystic kidney disease protein	0.0262	0.075	0.075
Loa Loa (eye worm)	hypothetical protein	0.0262	0.075	0.075
Schistosoma mansoni	loxhd1	0.0262	0.075	0.075
Schistosoma mansoni	hypothetical protein	0.0262	0.075	0.075
Mycobacterium tuberculosis	Probable transcriptional regulatory protein NrdR	0.0348	0.1077	0.1052
Plasmodium vivax	DNA gyrase subunit A, putative	0.0956	0.3381	0.3169
Brugia malayi	DNA gyrase/topoisomerase IV, A subunit family protein	0.0216	0.0575	0.0575
Schistosoma mansoni	ribonucleoside-diphosphate reductase small chain	0.0146	0.031	0.031
Trypanosoma brucei	ribonucleoside-diphosphate reductase small chain	0.0146	0.031	0.0178
Schistosoma mansoni	lipoxygenase	0.157	0.5711	0.5711
Onchocerca volvulus	DNA topoisomerase 2 homolog	0.0216	0.0575	0.766
Onchocerca volvulus		0.0113	0.0183	0.2441
Mycobacterium ulcerans	transcriptional regulator NrdR	0.0348	0.1077	0.1052
Toxoplasma gondii	ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein	0.0254	0.0719	0.0422
Loa Loa (eye worm)	hypothetical protein	0.0099	0.0131	0.0131
Mycobacterium ulcerans	DNA gyrase subunit A	0.0956	0.3381	0.3764
Plasmodium falciparum	ribonucleoside-diphosphate reductase large subunit, putative	0.27	1	1
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.157	0.5711	0.5711
Plasmodium falciparum	DNA gyrase subunit B	0.0465	0.152	0.1249
Trypanosoma brucei	DNA topoisomerase ii	0.0353	0.1096	0.0974
Toxoplasma gondii	ribonucleoside-diphosphate reductase large chain	0.27	1	1
Brugia malayi	Probable DNA topoisomerase II	0.0216	0.0575	0.0575
Echinococcus granulosus	lipoxygenase domain containing protein	0.0262	0.075	0.075
Echinococcus granulosus	kelch ECH associated protein 1 like	0.0183	0.045	0.045
Echinococcus multilocularis	RUN	0.0262	0.075	0.075
Toxoplasma gondii	DNA topoisomerase 2, putative	0.0216	0.0575	0.0273
Loa Loa (eye worm)	hypothetical protein	0.0883	0.3106	0.3106
Treponema pallidum	DNA gyrase, subunit B (gyrB)	0.0465	0.152	0.1249
Echinococcus granulosus	DNA topoisomerase 2 alpha	0.0216	0.0575	0.0575
Toxoplasma gondii	DNA gyrase/topoisomerase IV, A subunit domain-containing protein	0.0956	0.3381	0.3169
Chlamydia trachomatis	ribonucleoside-diphosphate reductase subunit alpha	0.27	1	1
Schistosoma mansoni	memapsin-2 (A01 family)	0.0421	0.1353	0.1353
Trypanosoma cruzi	ribonucleoside-diphosphate reductase large chain, putative	0.27	1	1
Leishmania major	ribonucleoside-diphosphate reductase large chain, putative	0.27	1	1
Trypanosoma brucei	ribonucleoside-diphosphate reductase large chain	0.27	1	1
Onchocerca volvulus		0.0262	0.075	1
Brugia malayi	ribonucleotide reductase 2	0.0146	0.031	0.031
Brugia malayi	thymidylate synthase	0.0113	0.0183	0.0183
Mycobacterium tuberculosis	Ribonucleoside-diphosphate reductase (beta chain) NrdB (ribonucleotide reductase small chain)	0.0146	0.031	0.0149
Plasmodium vivax	ribonucleoside-diphosphate reductase large chain, putative	0.27	1	1
Echinococcus granulosus	kelch ECH associated protein 1 like	0.0183	0.045	0.045
Mycobacterium tuberculosis	Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein)	0.2352	0.8678	1
Mycobacterium tuberculosis	Probable ribonucleoside-diphosphate reductase (large subunit) NrdZ (ribonucleotide reductase)	0.0845	0.2963	0.3272
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0159	0.0358	0.0049
Treponema pallidum	DNA gyrase, subunit A (gyrA)	0.0956	0.3381	0.3169
Giardia lamblia	DNA topoisomerase II	0.02	0.0515	0.5
Mycobacterium leprae	RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN)	0.2352	0.8678	1
Trypanosoma brucei	ribonucleoside-diphosphate reductase small chain, putative	0.0146	0.031	0.0178
Echinococcus multilocularis	Kelch repeat type 1	0.0184	0.0452	0.0452
Echinococcus granulosus	integrin beta 2	0.0225	0.0607	0.0607
Loa Loa (eye worm)	ribonucleoside-diphosphate reductase large subunit	0.27	1	1
Onchocerca volvulus	Putative DNA topoisomerase 2, mitochondrial	0.0216	0.0575	0.766
Plasmodium vivax	DNA topoisomerase II, putative	0.0216	0.0575	0.0273
Schistosoma mansoni	rab6-interacting	0.0262	0.075	0.075
Schistosoma mansoni	hypothetical protein	0.007	0.002	0.002
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0159	0.0358	0.0227
Plasmodium vivax	multidomain scavenger receptor, putative	0.0262	0.075	0.0454
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.007	0.002	0.002
Onchocerca volvulus		0.0262	0.075	1
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0159	0.0358	0.0049
Leishmania major	DNA topoisomerase ii	0.018	0.0439	0.0133
Echinococcus granulosus	ribonucleoside diphosphate reductase large	0.27	1	1
Echinococcus granulosus	thymidylate synthase	0.0113	0.0183	0.0183
Loa Loa (eye worm)	ribonucleotide reductase M2 B	0.0146	0.031	0.031
Brugia malayi	latrophilin 2 splice variant baaae	0.0066	0.0007	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0063	0.0063
Schistosoma mansoni	integrin beta subunit	0.0179	0.0432	0.0432
Mycobacterium ulcerans	DNA gyrase subunit B	0.0465	0.152	0.1574
Echinococcus multilocularis	ribonucleoside diphosphate reductase subunit	0.0146	0.031	0.031
Chlamydia trachomatis	DNA gyrase subunit B	0.0328	0.0999	0.088
Loa Loa (eye worm)	TOPoisomerase family member	0.0216	0.0575	0.0575
Plasmodium falciparum	DNA gyrase subunit A	0.0956	0.3381	0.3169
Brugia malayi	Doublecortin family protein	0.0262	0.075	0.075
Brugia malayi	hypothetical protein	0.007	0.002	0.002
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0159	0.0358	0.0049
Entamoeba histolytica	DNA topoisomerase II, putative	0.0216	0.0575	1
Trichomonas vaginalis	ribonucleoside-diphosphate reductase alpha chain, putative	0.2352	0.8678	1
Mycobacterium leprae	Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase)	0.0137	0.0276	0.0109
Echinococcus multilocularis	DNA topoisomerase 2 alpha	0.0216	0.0575	0.0575
Mycobacterium leprae	Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase)	0.0456	0.1483	0.153
Echinococcus multilocularis	kelch ECH associated protein 1	0.0183	0.045	0.045
Wolbachia endosymbiont of Brugia malayi	ribonucleotide-diphosphate reductase subunit alpha	0.2352	0.8678	1
Schistosoma mansoni	ribonucleoside-diphosphate reductase alpha subunit	0.27	1	1
Echinococcus multilocularis	kelch ECH associated protein 1	0.0183	0.045	0.045
Schistosoma mansoni	transcription factor LCR-F1	0.007	0.002	0.002
Mycobacterium leprae	conserved hypothetical protein	0.0348	0.1077	0.1052
Plasmodium falciparum	DNA topoisomerase 2	0.0216	0.0575	0.0273
Schistosoma mansoni	hypothetical protein	0.0066	0.0007	0.0007
Trypanosoma cruzi	ribonucleoside-diphosphate reductase large chain, putative	0.0721	0.2492	0.2252
Trypanosoma brucei	DNA topoisomerase II alpha, putative	0.018	0.0439	0.0309
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0097	0.0124	0.0124
Leishmania major	mitochondrial DNA topoisomerase II	0.0353	0.1096	0.0811
Brugia malayi	Integrin beta pat-3 precursor	0.0303	0.0906	0.0906
Echinococcus granulosus	Polycystic kidney disease protein	0.0262	0.075	0.075
Brugia malayi	hypothetical protein	0.0262	0.075	0.075
Mycobacterium tuberculosis	DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase)	0.0465	0.152	0.1574
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0097	0.0124	0.0124
Trypanosoma cruzi	DNA topoisomerase II, putative	0.018	0.0439	0.0133
Echinococcus multilocularis	integrin beta 2	0.0225	0.0607	0.0607
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0007	0.0007
Schistosoma mansoni	DNA topoisomerase II	0.0216	0.0575	0.0575
Onchocerca volvulus	DNA topoisomerase 2 homolog	0.0216	0.0575	0.766
Plasmodium vivax	DNA gyrase subunit B, putative	0.0465	0.152	0.1249
Echinococcus granulosus	lipoxygenase domain containing protein	0.0262	0.075	0.075
Echinococcus multilocularis	thymidylate synthase	0.0113	0.0183	0.0183
Loa Loa (eye worm)	hypothetical protein	0.0099	0.0131	0.0131
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0097	0.0124	0.0124
Trypanosoma brucei	DNA topoisomerase II beta, putative	0.018	0.0439	0.0309
Brugia malayi	hypothetical protein	0.0262	0.075	0.075
Loa Loa (eye worm)	integrin beta-2	0.0303	0.0906	0.0906
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.007	0.002	0.002
Schistosoma mansoni	polycystin 1-related	0.0262	0.075	0.075
Schistosoma mansoni	hypothetical protein	0.01	0.0134	0.0134
Mycobacterium ulcerans	ribonucleotide-diphosphate reductase subunit alpha	0.2352	0.8678	1
Chlamydia trachomatis	transcriptional repressor NrdR	0.0348	0.1077	0.0958
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0159	0.0358	0.0049
Trypanosoma cruzi	DNA topoisomerase II, putative	0.018	0.0439	0.0133
Mycobacterium tuberculosis	DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase)	0.0956	0.3381	0.3764

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 6	MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)	ChEMBL.	11606121
Log IC50 (binding)	= 6	MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV)	ChEMBL.	11606121

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

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 208706