Detailed information for compound 208706

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  


Substructure search Similarity search

Network

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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
Obtained from network model

Ranking Plot

Putative Targets List

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

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.

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