Detailed information for compound 206974

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 858.034 | Formula: C39H71N9O12
  • H donors: 12 H acceptors: 12 LogP: -1.64 Rotable bonds: 35
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H]([C@H](CC)C)C(=O)O)C(C)C)C(C)C)C)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](CO)N
  • InChi: 1S/C39H71N9O12/c1-12-20(8)29(48-38(58)30(21(9)13-2)47-33(53)24(40)16-49)37(57)43-25(17-50)34(54)42-23(11)32(52)45-28(19(6)7)36(56)46-27(18(4)5)35(55)41-15-26(51)44-31(39(59)60)22(10)14-3/h18-25,27-31,49-50H,12-17,40H2,1-11H3,(H,41,55)(H,42,54)(H,43,57)(H,44,51)(H,45,52)(H,46,56)(H,47,53)(H,48,58)(H,59,60)/t20-,21-,22-,23-,24-,25-,27-,28-,29-,30-,31-/m0/s1
  • InChiKey: PZFSGZDRUCCWOK-YDIAWYONSA-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
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0216 0.0575 0.0575
Schistosoma mansoni integrin beta subunit 0.0179 0.0432 0.0432
Plasmodium vivax multidomain scavenger receptor, putative 0.0262 0.075 0.0454
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 ribonucleoside-diphosphate reductase alpha subunit 0.27 1 1
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
Brugia malayi Doublecortin family protein 0.0262 0.075 0.075
Schistosoma mansoni lipoxygenase 0.157 0.5711 0.5711
Loa Loa (eye worm) hypothetical protein 0.0883 0.3106 0.3106
Echinococcus granulosus Polycystic kidney disease protein 0.0262 0.075 0.075
Echinococcus granulosus kelch ECH associated protein 1 like 0.0183 0.045 0.045
Loa Loa (eye worm) hypothetical protein 0.0066 0.0007 0.0007
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 leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0456 0.1483 0.153
Mycobacterium tuberculosis Probable transcriptional regulatory protein NrdR 0.0348 0.1077 0.1052
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
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
Schistosoma mansoni loxhd1 0.0262 0.075 0.075
Loa Loa (eye worm) hypothetical protein 0.0262 0.075 0.075
Brugia malayi hypothetical protein 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 multilocularis kelch ECH associated protein 1 0.0183 0.045 0.045
Trypanosoma cruzi DNA topoisomerase II, putative 0.018 0.0439 0.0133
Mycobacterium ulcerans transcriptional regulator NrdR 0.0348 0.1077 0.1052
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0216 0.0575 0.0575
Schistosoma mansoni rab6-interacting 0.0262 0.075 0.075
Mycobacterium tuberculosis DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0956 0.3381 0.3764
Echinococcus multilocularis ribonucleoside diphosphate reductase subunit 0.0146 0.031 0.031
Trichomonas vaginalis ribonucleoside-diphosphate reductase alpha chain, putative 0.2352 0.8678 1
Schistosoma mansoni transcription factor LCR-F1 0.007 0.002 0.002
Trypanosoma brucei DNA topoisomerase ii 0.0353 0.1096 0.0974
Loa Loa (eye worm) hypothetical protein 0.0262 0.075 0.075
Echinococcus granulosus ribonucleoside diphosphate reductase subunit 0.0146 0.031 0.031
Loa Loa (eye worm) doublecortin family protein 0.0262 0.075 0.075
Toxoplasma gondii ribonucleoside-diphosphate reductase large chain 0.27 1 1
Schistosoma mansoni hypothetical protein 0.007 0.002 0.002
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 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
Mycobacterium ulcerans DNA gyrase subunit A 0.0956 0.3381 0.3764
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
Loa Loa (eye worm) hypothetical protein 0.0099 0.0131 0.0131
Toxoplasma gondii DNA topoisomerase 2, putative 0.0216 0.0575 0.0273
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 granulosus integrin beta 2 0.0225 0.0607 0.0607
Echinococcus granulosus RUN 0.0262 0.075 0.075
Entamoeba histolytica DNA topoisomerase II, putative 0.0216 0.0575 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.157 0.5711 0.5711
Plasmodium falciparum DNA gyrase subunit A 0.0956 0.3381 0.3169
Schistosoma mansoni rab6-interacting 0.0262 0.075 0.075
Brugia malayi latrophilin 2 splice variant baaae 0.0066 0.0007 0.0007
Schistosoma mansoni hypothetical protein 0.0066 0.0007 0.0007
Loa Loa (eye worm) hypothetical protein 0.0883 0.3106 0.3106
Mycobacterium leprae conserved hypothetical protein 0.0348 0.1077 0.1052
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.007 0.002 0.002
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit alpha 0.27 1 1
Plasmodium falciparum ribonucleoside-diphosphate reductase large subunit, putative 0.27 1 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.157 0.5711 0.5711
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0353 0.1096 0.0811
Leishmania major DNA topoisomerase ii 0.018 0.0439 0.0133
Giardia lamblia DNA topoisomerase II 0.02 0.0515 0.5
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 tuberculosis Ribonucleoside-diphosphate reductase (beta chain) NrdB (ribonucleotide reductase small chain) 0.0146 0.031 0.0149
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.007 0.002 0.002
Schistosoma mansoni hypothetical protein 0.0262 0.075 0.075
Echinococcus multilocularis ribonucleoside diphosphate reductase large 0.27 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0097 0.0124 0.0124
Plasmodium vivax DNA topoisomerase II, putative 0.0216 0.0575 0.0273
Chlamydia trachomatis DNA gyrase subunit A 0.0956 0.3381 0.3293
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
Brugia malayi ribonucleotide reductase 2 0.0146 0.031 0.031
Treponema pallidum ribonucleotide-diphosphate reductase subunit alpha 0.27 1 1
Chlamydia trachomatis transcriptional repressor NrdR 0.0348 0.1077 0.0958
Schistosoma mansoni serine-type protease inhibitor 0.0442 0.1432 0.1432
Trypanosoma brucei ribonucleoside-diphosphate reductase large chain 0.27 1 1
Schistosoma mansoni hypothetical protein 0.0184 0.0452 0.0452
Loa Loa (eye worm) ribonucleotide reductase M2 B 0.0146 0.031 0.031
Echinococcus multilocularis RUN 0.0262 0.075 0.075
Onchocerca volvulus 0.0113 0.0183 0.2441
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0159 0.0358 0.0049
Loa Loa (eye worm) hypothetical protein 0.0097 0.0124 0.0124
Loa Loa (eye worm) hypothetical protein 0.0099 0.0131 0.0131
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
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit beta 0.0146 0.031 0.0181
Echinococcus multilocularis thymidylate synthase 0.0113 0.0183 0.0183
Loa Loa (eye worm) hypothetical protein 0.0081 0.0063 0.0063
Onchocerca volvulus 0.0262 0.075 1
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
Brugia malayi Integrin beta pat-3 precursor 0.0303 0.0906 0.0906
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0159 0.0358 0.0227
Schistosoma mansoni lipoxygenase 0.1097 0.3918 0.3918
Plasmodium falciparum DNA topoisomerase 2 0.0216 0.0575 0.0273
Mycobacterium ulcerans DNA gyrase subunit B 0.0465 0.152 0.1574
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
Treponema pallidum DNA gyrase, subunit A (gyrA) 0.0956 0.3381 0.3169
Plasmodium vivax DNA gyrase subunit A, putative 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
Trypanosoma brucei DNA topoisomerase II beta, putative 0.018 0.0439 0.0309
Echinococcus multilocularis integrin beta 2 0.0225 0.0607 0.0607
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0353 0.1096 0.0811
Plasmodium falciparum LCCL domain-containing protein 0.0262 0.075 0.0454
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
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
Onchocerca volvulus 0.0262 0.075 1
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A 0.0956 0.3381 0.367
Leishmania major ribonucleoside-diphosphate reductase large chain, putative 0.27 1 1
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0216 0.0575 0.0575
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.0146 0.031 0.0178
Loa Loa (eye worm) ribonucleoside-diphosphate reductase large subunit 0.27 1 1
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.018 0.0439 0.0309
Chlamydia trachomatis DNA gyrase subunit B 0.0465 0.152 0.1407
Wolbachia endosymbiont of Brugia malayi ribonucleotide-diphosphate reductase subunit alpha 0.2352 0.8678 1
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 0.0956 0.3381 0.3169
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
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0159 0.0358 0.0049
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0216 0.0575 0.766
Schistosoma mansoni polycystin 1-related 0.0262 0.075 0.075
Trypanosoma cruzi DNA topoisomerase II, putative 0.018 0.0439 0.0133
Brugia malayi Probable DNA topoisomerase II 0.0216 0.0575 0.0575
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain, putative 0.0146 0.031 0.0178
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
Schistosoma mansoni hypothetical protein 0.01 0.0134 0.0134
Echinococcus granulosus kelch ECH associated protein 1 0.0183 0.045 0.045

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.159 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) = 7.159 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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