Detailed information for compound 1870267

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 681.839 | Formula: C36H47N3O8S
  • H donors: 2 H acceptors: 4 LogP: 4.96 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@@H](N1C[C@H](C)[C@@H](OCCCC[C@H](Oc2c(C1=O)cc(cc2)NS(=O)(=O)c1ccccc1)C)CN(Cc1ccc2c(c1)OCO2)C)C
  • InChi: 1S/C36H47N3O8S/c1-25-20-39(26(2)23-40)36(41)31-19-29(37-48(42,43)30-11-6-5-7-12-30)14-16-32(31)47-27(3)10-8-9-17-44-35(25)22-38(4)21-28-13-15-33-34(18-28)46-24-45-33/h5-7,11-16,18-19,25-27,35,37,40H,8-10,17,20-24H2,1-4H3/t25-,26-,27+,35-/m0/s1
  • InChiKey: JXVCNLJRMRUZKV-MEOLXUPJSA-N  


Substructure search Similarity search

Network

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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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) proteasome subunit alpha type 3 0.003 0.0517 0.0517
Toxoplasma gondii proteasome subunit alpha type 1, putative 0.003 0.0517 0.0282
Plasmodium falciparum proteasome subunit alpha type-1, putative 0.003 0.0517 0.0282
Leishmania major 20s proteasome beta 7 subunit, (putative) 0.003 0.0517 0.0282
Plasmodium falciparum proteasome subunit alpha type-7, putative 0.003 0.0517 0.0282
Brugia malayi proteasome subunit beta type 2 0.003 0.0517 0.0517
Brugia malayi proteasome subunit alpha type 2 0.003 0.0517 0.0517
Loa Loa (eye worm) proteasome subunit beta type 3 0.003 0.0517 0.0517
Trypanosoma cruzi proteasome alpha 7 subunit, putative 0.003 0.0517 0.0282
Leishmania major 20s proteasome beta 7 subunit, (putative) 0.003 0.0517 0.0282
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0393 1 1
Trypanosoma brucei proteasome beta-1 subunit, putative 0.003 0.0517 0.0282
Mycobacterium tuberculosis Proteasome alpha subunit PrcA; assembles with beta subunit PrcB. 0.003 0.0517 0.0282
Trypanosoma cruzi proteasome beta 3 subunit, putative 0.003 0.0517 0.0282
Plasmodium vivax proteasome subunit alpha type-4, putative 0.003 0.0517 0.0282
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0019 0.0241 0.0241
Trypanosoma cruzi proteasome beta-1 subunit, putative 0.003 0.0517 0.0282
Brugia malayi 20S proteasome alpha5 subunit 0.003 0.0517 0.0517
Brugia malayi MH2 domain containing protein 0.0144 0.3503 0.3503
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.003 0.0517 0.0282
Toxoplasma gondii peptidase, T1 family protein 0.003 0.0517 0.0282
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0393 1 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0241 0.0241
Loa Loa (eye worm) proteasome subunit beta type 1 0.003 0.0517 0.0517
Brugia malayi proteasome subunit alpha type 1 0.003 0.0517 0.0517
Plasmodium falciparum proteasome subunit alpha type-5, putative 0.003 0.0517 0.0282
Trypanosoma cruzi 20S proteasome subunit 0.003 0.0517 0.0282
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0393 1 1
Plasmodium vivax proteasome subunit alpha type-1, putative 0.003 0.0517 0.0282
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.003 0.0517 0.0517
Trypanosoma cruzi ATP-dependent protease subunit HslV, putative 0.003 0.0517 0.0282
Echinococcus multilocularis 20S proteasome subunit alpha 6 0.003 0.0517 0.0517
Plasmodium vivax proteasome subunit alpha type-3, putative 0.003 0.0517 0.0282
Brugia malayi Proteasome A-type and B-type family protein 0.003 0.0517 0.0517
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0241 0.0241
Schistosoma mansoni proteasome subunit beta 3 (T01 family) 0.003 0.0517 0.0517
Leishmania major 20s proteasome beta 7 subunit, (putative) 0.003 0.0517 0.0282
Loa Loa (eye worm) proteasome subunit alpha type 1 0.003 0.0517 0.0517
Trypanosoma cruzi proteasome alpha 2 subunit, putative 0.003 0.0517 0.0282
Echinococcus multilocularis proteasome (prosome, macropain) 0.0393 1 1
Echinococcus multilocularis Proteasome, subunit alpha beta 0.003 0.0517 0.0517
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.003 0.0517 0.0517
Leishmania major proteasome beta 3 subunit, putative 0.003 0.0517 0.0282
Toxoplasma gondii heat shock protein hslv, putative 0.003 0.0517 0.0282
Echinococcus granulosus proteasome subunit beta type 6 0.003 0.0517 0.0517
Schistosoma mansoni proteasome subunit alpha 4 (T01 family) 0.003 0.0517 0.0517
Plasmodium vivax proteasome subunit beta type-6, putative 0.003 0.0517 0.0282
Echinococcus multilocularis proteasome (prosome macropain) subunit beta type 0.003 0.0517 0.0517
Trypanosoma cruzi proteasome alpha 7 subunit, putative 0.003 0.0517 0.0282
Leishmania major proteasome beta 2 subunit, putative 0.003 0.0517 0.0282
Trypanosoma cruzi proteasome subunit beta type-2, putative 0.003 0.0517 0.0282
Trypanosoma brucei Proteasome subunit A N-terminal signature/Proteasome subunit, putative 0.003 0.0517 0.0282
Echinococcus granulosus proteasome subunit alpha type 6 0.003 0.0517 0.0517
Toxoplasma gondii proteasome subunit 0.003 0.0517 0.0282
Toxoplasma gondii proteasome subunit alpha type 5-2, putative 0.003 0.0517 0.0282
Trypanosoma brucei proteasome beta 2 subunit, putative 0.003 0.0517 0.0282
Trypanosoma cruzi proteasome alpha 7 subunit, putative 0.003 0.0517 0.0282
Echinococcus multilocularis proteasome subunit beta type 7 0.003 0.0517 0.0517
Echinococcus multilocularis proteasome subunit alpha type 2 0.003 0.0517 0.0517
Plasmodium falciparum proteasome subunit beta type-7, putative 0.003 0.0517 0.0282
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.003 0.0517 0.0282
Schistosoma mansoni subfamily T1A non-peptidase homologue (T01 family) 0.003 0.0517 0.0517
Plasmodium vivax proteasome subunit beta type-2, putative 0.003 0.0517 0.0282
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0393 1 1
Echinococcus multilocularis proteasome subunit beta (t family) proteasome (prosome macropain) subunit beta 0.003 0.0517 0.0517
Echinococcus granulosus proteasome prosome macropain subunit beta type 0.003 0.0517 0.0517
Echinococcus granulosus proteasome subunit alpha type 2 0.003 0.0517 0.0517
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0393 1 1
Brugia malayi proteasome subunit beta type 3 0.003 0.0517 0.0517
Trypanosoma brucei ATP-dependent protease subunit HslV 0.003 0.0517 0.0282
Schistosoma mansoni proteasome subunit beta 1 (T01 family) 0.003 0.0517 0.0517
Leishmania major 20s proteasome beta 7 subunit, (putative) 0.003 0.0517 0.0282
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0393 1 1
Echinococcus granulosus proteasome prosome macropain subunit alpha 0.003 0.0517 0.0517
Leishmania major proteasome beta 5 subunit, putative 0.0393 1 1
Leishmania major proteasome alpha 1 subunit, putative 0.003 0.0517 0.0282
Brugia malayi proteasome subunit alpha type 6 0.003 0.0517 0.0517
Trypanosoma brucei proteasome alpha 2 subunit, putative 0.003 0.0517 0.0282
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.003 0.0517 0.0517
Echinococcus granulosus proteasome subunit beta t family 0.003 0.0517 0.0517
Leishmania major proteasome alpha 5 subunit, putative,20S proteasome subunit alpha 5, (putative) 0.003 0.0517 0.0282
Trypanosoma cruzi proteasome subunit alpha type-5, putative 0.003 0.0517 0.0282
Plasmodium falciparum proteasome subunit beta type-5 0.0393 1 1
Trypanosoma brucei proteasome subunit alpha type-5, putative 0.003 0.0517 0.0282
Toxoplasma gondii proteasome subunit beta type 2, putative 0.003 0.0517 0.0282
Schistosoma mansoni proteasome subunit beta 3 (T01 family) 0.003 0.0517 0.0517
Plasmodium vivax proteasome subunit alpha type-2, putative 0.003 0.0517 0.0282
Plasmodium falciparum proteasome subunit beta type-3, putative 0.003 0.0517 0.0282
Toxoplasma gondii proteasome subunit alpha1, putative 0.003 0.0517 0.0282
Brugia malayi Isocitrate dehydrogenase 0.0019 0.0241 0.0241
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0393 1 1
Schistosoma mansoni proteasome catalytic subunit 1 (T01 family) 0.003 0.0517 0.0517
Schistosoma mansoni proteasome subunit alpha 3 (T01 family) 0.003 0.0517 0.0517
Echinococcus multilocularis proteasome subunit alpha type 6 0.003 0.0517 0.0517
Toxoplasma gondii proteasome subunit alpha type, putative 0.003 0.0517 0.0282
Brugia malayi proteasome subunit beta type 1 0.003 0.0517 0.0517
Trypanosoma cruzi proteasome alpha 1 subunit, putative 0.003 0.0517 0.0282
Echinococcus granulosus subfamily T1A non peptidase ue 0.003 0.0517 0.0517
Trypanosoma brucei proteasome alpha 7 subunit, putative 0.003 0.0517 0.0282
Plasmodium vivax proteasome subunit beta type-5, putative 0.0393 1 1
Toxoplasma gondii proteasome subunit beta type 1, putative 0.003 0.0517 0.0282
Plasmodium vivax proteasome subunit alpha type-6, putative 0.003 0.0517 0.0282
Trypanosoma brucei proteasome beta 7 subunit 0.003 0.0517 0.0282
Loa Loa (eye worm) isocitrate dehydrogenase 0.0019 0.0241 0.0241
Echinococcus granulosus Proteasome subunit alpha beta 0.003 0.0517 0.0517
Leishmania major proteasome alpha 3 subunit, putative 0.003 0.0517 0.0282
Leishmania major proteasome beta 6 subunit, putative,20S proteasome beta 6 subunit, putative 0.003 0.0517 0.0282
Trypanosoma brucei proteasome beta 3 subunit, putative 0.003 0.0517 0.0282
Leishmania major 20s proteasome beta 7 subunit, (putative) 0.003 0.0517 0.0282
Plasmodium falciparum proteasome subunit beta type-4 0.003 0.0517 0.0282
Trypanosoma cruzi proteasome alpha 1 subunit, putative 0.003 0.0517 0.0282
Trypanosoma brucei proteasome alpha 3 subunit, putative 0.003 0.0517 0.0282
Brugia malayi proteasome subunit alpha type 4 0.003 0.0517 0.0517
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0019 0.0241 0.0241
Trypanosoma brucei proteasome alpha 1 subunit, putative 0.003 0.0517 0.0282
Loa Loa (eye worm) 20S proteasome alpha5 subunit 0.003 0.0517 0.0517
Mycobacterium ulcerans proteasome PrcB 0.0393 1 1
Trypanosoma cruzi proteasome subunit alpha type-1, putative 0.003 0.0517 0.0282
Schistosoma mansoni proteasome catalytic subunit 2 (T01 family) 0.003 0.0517 0.0517
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.003 0.0517 0.0517
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.003 0.0517 0.0517
Echinococcus granulosus 20S proteasome subunit alpha 6 0.003 0.0517 0.0517
Brugia malayi Proteasome A-type and B-type family protein 0.003 0.0517 0.0517
Leishmania major proteasome alpha 1 subunit, putative 0.003 0.0517 0.0282
Leishmania major hs1vu complex proteolytic subunit-like,hs1vu complex proteolytic subunit-like, threonine peptidase, Clan T(1), family T1B 0.003 0.0517 0.0282
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0019 0.0241 0.0241
Plasmodium falciparum proteasome subunit beta type-6, putative 0.003 0.0517 0.0282
Loa Loa (eye worm) proteasome subunit beta type 2 0.003 0.0517 0.0517
Trypanosoma cruzi proteasome alpha 3 subunit, putative 0.003 0.0517 0.0282
Plasmodium vivax proteasome subunit beta type-1, putative 0.003 0.0517 0.0282
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0393 1 1
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.003 0.0517 0.0517
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.003 0.0517 0.0517
Echinococcus multilocularis Proteasome subunit alpha type 7 0.003 0.0517 0.0517
Plasmodium vivax ATP-dependent protease subunit ClpQ, putative 0.003 0.0517 0.0282
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.3503 0.3503
Plasmodium falciparum proteasome subunit alpha type-4, putative 0.003 0.0517 0.0282
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.003 0.0517 0.0517
Plasmodium vivax proteasome subunit beta type-4, putative 0.003 0.0517 0.0282
Plasmodium falciparum proteasome subunit beta type-1, putative 0.003 0.0517 0.0282
Plasmodium falciparum ATP-dependent protease subunit ClpQ 0.003 0.0517 0.0282
Schistosoma mansoni subfamily T1A non-peptidase homologue (T01 family) 0.003 0.0517 0.0517
Echinococcus granulosus proteasome prosome macropain subunit beta 0.003 0.0517 0.0517
Loa Loa (eye worm) proteasome subunit alpha type 7-1 0.003 0.0517 0.0517
Echinococcus multilocularis proteasome (prosome macropain) subunit alpha 0.003 0.0517 0.0517
Trypanosoma brucei proteasome beta 6 subunit 0.003 0.0517 0.0282
Schistosoma mansoni proteasome subunit beta 4 (T01 family) 0.003 0.0517 0.0517
Loa Loa (eye worm) proteasome subunit alpha type 6 0.003 0.0517 0.0517
Echinococcus granulosus proteasome prosome macropain subunit beta 0.003 0.0517 0.0517
Leishmania major proteasome alpha 2 subunit, putative 0.003 0.0517 0.0282
Brugia malayi isocitrate dehydrogenase 0.0019 0.0241 0.0241
Brugia malayi Proteasome subunit alpha type 1 0.003 0.0517 0.0517
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0393 1 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0019 0.0241 0.0241
Leishmania major proteasome beta-1 subunit, putative 0.003 0.0517 0.0282
Echinococcus granulosus Proteasome subunit alpha type 7 0.003 0.0517 0.0517
Trypanosoma cruzi proteasome beta 3 subunit, putative 0.003 0.0517 0.0282
Schistosoma mansoni proteasome subunit alpha 1 (T01 family) 0.003 0.0517 0.0517
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.3503 0.3503
Echinococcus multilocularis subfamily T1A non peptidase ue 0.003 0.0517 0.0517
Plasmodium falciparum proteasome subunit alpha type-2, putative 0.003 0.0517 0.0282
Leishmania major proteasome alpha 7 subunit, putative 0.003 0.0517 0.0282
Wolbachia endosymbiont of Brugia malayi ATP-dependent protease peptidase subunit 0.003 0.0517 0.5
Schistosoma mansoni proteasome subunit alpha 7 (T01 family) 0.003 0.0517 0.0517
Schistosoma mansoni proteasome subunit alpha 2 (T01 family) 0.003 0.0517 0.0517
Trypanosoma cruzi proteasome alpha 2 subunit, putative 0.003 0.0517 0.0282
Trypanosoma cruzi proteasome subunit alpha type-5, putative 0.003 0.0517 0.0282
Toxoplasma gondii 20S proteasome subunit beta 7, putative 0.003 0.0517 0.0282
Toxoplasma gondii proteasome beta subunit 0.003 0.0517 0.0282
Echinococcus multilocularis Proteasome subunit alpha type 7 0.003 0.0517 0.0517
Onchocerca volvulus Notchless protein homolog 0.003 0.0517 0.5
Leishmania major proteasome beta 2 subunit, putative 0.003 0.0517 0.0282
Trypanosoma cruzi proteasome beta-1 subunit, putative 0.003 0.0517 0.0282
Schistosoma mansoni proteasome subunit alpha 6 (T01 family) 0.003 0.0517 0.0517
Toxoplasma gondii proteasome subunit alpha2, protease of the acylase family and NTN hydrolase fold, putative 0.003 0.0517 0.0282
Loa Loa (eye worm) PAS-3 protein 0.003 0.0517 0.0517
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0241 0.0241
Plasmodium falciparum proteasome subunit alpha type-3, putative 0.003 0.0517 0.0282
Trypanosoma brucei proteasome subunit beta type-2, putative 0.003 0.0517 0.0282
Plasmodium vivax proteasome subunit beta type-7, putative 0.003 0.0517 0.0282
Brugia malayi Proteasome subunit alpha type 7-1 0.003 0.0517 0.0517
Brugia malayi Proteasome A-type and B-type family protein 0.003 0.0517 0.0517
Brugia malayi proteasome subunit alpha type 3 0.003 0.0517 0.0517
Leishmania major 20s proteasome beta 7 subunit, (putative) 0.003 0.0517 0.0282
Trypanosoma cruzi proteasome alpha 3 subunit, putative 0.003 0.0517 0.0282
Leishmania major proteasome alpha 7 subunit, putative 0.003 0.0517 0.0282
Loa Loa (eye worm) proteasome subunit alpha type 2 0.003 0.0517 0.0517
Schistosoma mansoni subfamily T1A non-peptidase homologue (T01 family) 0.003 0.0517 0.0517
Echinococcus multilocularis proteasome subunit beta type 6 0.003 0.0517 0.0517
Trypanosoma cruzi proteasome beta 7 subunit, putative 0.003 0.0517 0.0282
Leishmania major proteasome beta 7 subunit, putative 0.003 0.0517 0.0282
Plasmodium vivax proteasome subunit alpha type-7, putative 0.003 0.0517 0.0282
Plasmodium vivax proteasome subunit beta type-3, putative 0.003 0.0517 0.0282
Trypanosoma cruzi proteasome alpha 7 subunit, putative 0.003 0.0517 0.0282
Toxoplasma gondii proteasome subunit beta type 7 precursor, putative 0.003 0.0517 0.0282
Trypanosoma cruzi proteasome beta 2 subunit, putative 0.003 0.0517 0.0282
Toxoplasma gondii proteasome subunit beta type, putative 0.0393 1 1
Echinococcus multilocularis Proteasome subunit alpha type 7 0.003 0.0517 0.0517
Echinococcus granulosus proteasome subunit beta type 7 0.003 0.0517 0.0517
Plasmodium falciparum proteasome subunit alpha type-6, putative 0.003 0.0517 0.0282
Trypanosoma cruzi hslVU complex proteolytic subunit, threonine peptidase, Clan T(1), family T1B 0.003 0.0517 0.0282
Echinococcus granulosus proteasome prosome macropain 0.0393 1 1
Plasmodium vivax proteasome subunit alpha type-5, putative 0.003 0.0517 0.0282
Trypanosoma brucei proteasome alpha 7 subunit 0.003 0.0517 0.0282
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0393 1 1
Plasmodium falciparum proteasome subunit beta type-2, putative 0.003 0.0517 0.0282

Activities

Activity type Activity value Assay description Source Reference
AbsAC40_uM (binding) 0.563 uM PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity. (absACnn = the concentration at which the curve crosses threshold nn uM) (Class of assay: confirmatory) 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

Bibliographic References

No literature references available for this target.

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