Detailed information for compound 1742891

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 631.638 | Formula: C27H37N9O9
  • H donors: 11 H acceptors: 9 LogP: -5.32 Rotable bonds: 21
    Rule of 5 violations (Lipinski): 3
  • SMILES: OC[C@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H]1NCc2c(C1)c1ccccc1[nH]2)CCCNC(=N)N
  • InChi: 1S/C27H37N9O9/c28-27(29)30-7-3-6-16(35-24(42)17-8-14-13-4-1-2-5-15(13)33-19(14)10-31-17)23(41)32-11-21(38)34-18(9-22(39)40)25(43)36-20(12-37)26(44)45/h1-2,4-5,16-18,20,31,33,37H,3,6-12H2,(H,32,41)(H,34,38)(H,35,42)(H,36,43)(H,39,40)(H,44,45)(H4,28,29,30)/t16-,17-,18-,20+/m0/s1
  • InChiKey: KHQOMXLMAJZQMD-CGBFIWBNSA-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
Echinococcus multilocularis E3 ubiquitin protein ligase TRIM33 0.0119 0.0651 0.0651
Plasmodium falciparum phd finger protein, putative 0.0235 0.1953 1
Trypanosoma cruzi transcription elongation factor-like protein, putative 0.0061 0 0.5
Schistosoma mansoni transcription intermediary factor 1-related 0.0119 0.0651 0.0722
Trypanosoma cruzi hypothetical protein, conserved 0.0061 0 0.5
Schistosoma mansoni enhancer of polycomb 0.0144 0.0924 0.1026
Leishmania major hypothetical protein, conserved 0.0061 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0235 0.1953 1
Schistosoma mansoni hypothetical protein 0.0235 0.1953 0.2168
Echinococcus granulosus enhancer of polycomb 0.0144 0.0924 0.0924
Echinococcus granulosus enhancer of polycomb 0.0144 0.0924 0.0924
Loa Loa (eye worm) hypothetical protein 0.0235 0.1953 0.411
Trypanosoma cruzi MIZ/SP-RING zinc finger, putative 0.0061 0 0.5
Brugia malayi AF-10 protein 0.0077 0.0174 0.0187
Toxoplasma gondii PHD-finger domain-containing protein 0.0235 0.1953 1
Echinococcus multilocularis enhancer of polycomb 0.0144 0.0924 0.0924
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0159 0.1089 0.1089
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0159 0.1089 0.1089
Toxoplasma gondii WD domain, G-beta repeat-containing protein 0.0077 0.0174 0.0889
Schistosoma mansoni enhancer of polycomb 0.0144 0.0924 0.1026
Trypanosoma cruzi transcription elongation factor s-II, putative 0.0061 0 0.5
Echinococcus multilocularis peregrin 0.0952 1 1
Loa Loa (eye worm) hypothetical protein 0.008 0.0208 0.0437
Echinococcus multilocularis enhancer of polycomb 0.0144 0.0924 0.0924
Entamoeba histolytica hypothetical protein 0.0061 0 0.5
Echinococcus granulosus E3 ubiquitin protein ligase TRIM33 0.0119 0.0651 0.0651
Brugia malayi Bromodomain containing protein 0.0146 0.0949 0.1019
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0864 0.901 1
Brugia malayi F/Y-rich N-terminus family protein 0.008 0.0208 0.0223
Trypanosoma brucei PHD-zinc-finger like domain containing protein, putative 0.0077 0.0174 1
Schistosoma mansoni enhancer of polycomb 0.0144 0.0924 0.1026
Brugia malayi jmjC domain containing protein 0.0159 0.1089 0.117
Toxoplasma gondii PHD-finger domain-containing protein 0.0077 0.0174 0.0889
Onchocerca volvulus 0.0146 0.0949 0.4859
Schistosoma mansoni phd finger protein 0.0088 0.03 0.0333
Schistosoma mansoni hypothetical protein 0.0077 0.0174 0.0193
Loa Loa (eye worm) hypothetical protein 0.0485 0.4752 1
Giardia lamblia PHD finger protein 15 0.0235 0.1953 0.5
Schistosoma mansoni SET domain protein 0.0065 0.0034 0.0038
Loa Loa (eye worm) hypothetical protein 0.0146 0.0949 0.1997
Loa Loa (eye worm) jmjC domain-containing protein 0.0159 0.1089 0.2292
Brugia malayi PHD-finger family protein 0.008 0.0208 0.0223
Trypanosoma brucei PHD-zinc-finger like domain containing protein, putative 0.0077 0.0174 1
Echinococcus granulosus PHD finger protein rhinoceros 0.0235 0.1953 0.1953
Onchocerca volvulus Alhambra homolog 0.0235 0.1953 1
Loa Loa (eye worm) PHD-finger family protein 0.0235 0.1953 0.411
Trypanosoma cruzi hypothetical protein, conserved 0.0061 0 0.5
Echinococcus multilocularis PHD finger protein rhinoceros 0.0235 0.1953 0.1953
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0077 0.0174 0.0193
Schistosoma mansoni enhancer of polycomb 0.0144 0.0924 0.1026
Brugia malayi Bromodomain containing protein 0.0891 0.931 1
Brugia malayi PHD-finger family protein 0.0235 0.1953 0.2098
Toxoplasma gondii PHD-finger domain-containing protein 0.0235 0.1953 1
Trichomonas vaginalis conserved hypothetical protein 0.0485 0.4752 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 36.1 % Tested for the effect of compound on the adhesion of high pulmonary metastatic SACC cell line SACC-LM and platelets at 5 mg/mL ChEMBL. 11844677

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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