Detailed information for compound 74511

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 403.469 | Formula: C22H29NO6
  • H donors: 2 H acceptors: 2 LogP: 4.41 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@H]1C(Nc2cccc(c2)C(=O)O)O[C@H]2[C@@]34[C@H]1CC[C@H]([C@@H]4CC[C@](O2)(OO3)C)C
  • InChi: 1S/C22H29NO6/c1-12-7-8-17-13(2)18(23-15-6-4-5-14(11-15)19(24)25)26-20-22(17)16(12)9-10-21(3,27-20)28-29-22/h4-6,11-13,16-18,20,23H,7-10H2,1-3H3,(H,24,25)/t12-,13-,16+,17+,18?,20-,21-,22-/m1/s1
  • InChiKey: IFTNBOJTUOIFKN-MPXLBMMUSA-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
Trichomonas vaginalis GTP-binding protein rit, putative 0.0059 1 1
Echinococcus granulosus cyclins 0.0018 0.2489 0.2489
Entamoeba histolytica hypothetical protein 0.0031 0.4927 0.3246
Trichomonas vaginalis conserved hypothetical protein 0.0031 0.4927 0.3246
Toxoplasma gondii small ubiquitin family modifier, putative 0.0051 0.8544 1
Entamoeba histolytica Ras family GTPase 0.0059 1 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0018 0.2489 0.2489
Echinococcus granulosus cyclin B3 1 0.0018 0.2489 0.2489
Loa Loa (eye worm) hypothetical protein 0.0031 0.4927 0.4927
Echinococcus granulosus cyclins 0.0018 0.2489 0.2489
Echinococcus multilocularis cyclins 0.0018 0.2489 0.2489
Trichomonas vaginalis ras-dva small GTPase, putative 0.0059 1 1
Echinococcus granulosus cyclins 0.0018 0.2489 0.2489
Echinococcus multilocularis cyclins 0.0018 0.2489 0.2489
Echinococcus multilocularis cyclins 0.0018 0.2489 0.2489
Plasmodium vivax small ubiquitin-related modifier, putative 0.0051 0.8544 0.5
Trypanosoma cruzi small ubiquitin protein, putative 0.0051 0.8544 1
Leishmania major small ubiquitin protein, putative 0.0051 0.8544 1
Echinococcus multilocularis cyclins 0.0018 0.2489 0.2489
Schistosoma mansoni cyclin B3 0.0018 0.2489 0.2913
Trypanosoma cruzi small ubiquitin protein, putative 0.0051 0.8544 1
Trichomonas vaginalis rheb, putative 0.0059 1 1
Echinococcus multilocularis cyclins 0.0018 0.2489 0.2489
Entamoeba histolytica ubiquitin like protein 0.0051 0.8544 0.8061
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.0018 0.2489 0.2489
Schistosoma mansoni cyclins 0.0018 0.2489 0.2913
Entamoeba histolytica Ras family GTPase 0.0059 1 1
Echinococcus granulosus cyclin b3 0.0018 0.2489 0.2489
Loa Loa (eye worm) cyclin domain-containing protein 0.0018 0.2489 0.2489
Echinococcus multilocularis cyclin B3 1 0.0018 0.2489 0.2489
Echinococcus granulosus cyclins 0.0018 0.2489 0.2489
Trichomonas vaginalis dexras1, putative 0.0059 1 1
Trichomonas vaginalis ubiquitin, putative 0.0031 0.4927 0.3246
Echinococcus multilocularis cyclin B 0.0018 0.2489 0.2489
Echinococcus granulosus cyclin B 0.0018 0.2489 0.2489
Giardia lamblia Sentrin 0.0051 0.8544 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0018 0.2489 0.2489
Brugia malayi Ras-related protein R-Ras2 0.0059 1 1
Echinococcus multilocularis Small ubiquitin modifier 2 0.0051 0.8544 0.8544
Schistosoma mansoni cyclin B 0.0018 0.2489 0.2913
Entamoeba histolytica ras-1, putative 0.0059 1 1
Schistosoma mansoni ubiquitin-like protein sumo/smt3-related 0.0051 0.8544 1
Plasmodium falciparum small ubiquitin-related modifier 0.0051 0.8544 1
Trypanosoma brucei small ubiquitin-related modifier 0.0051 0.8544 1
Echinococcus multilocularis cyclin b3 0.0018 0.2489 0.2489
Onchocerca volvulus 0.0018 0.2489 0.5052
Echinococcus granulosus cyclins 0.0018 0.2489 0.2489
Echinococcus multilocularis ubiquitin 0.0031 0.4927 0.4927
Brugia malayi Ubiquitin-like protein SMT3 0.0051 0.8544 0.8544
Onchocerca volvulus 0.0031 0.4927 1
Loa Loa (eye worm) Ras protein let-60 0.0059 1 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0018 0.2489 0.2489
Echinococcus granulosus ubiquitin 0.0031 0.4927 0.4927
Echinococcus multilocularis cyclins 0.0018 0.2489 0.2489
Trichomonas vaginalis rap1 and, putative 0.0059 1 1
Brugia malayi hypothetical protein 0.0031 0.4927 0.4927
Loa Loa (eye worm) hypothetical protein 0.0018 0.2489 0.2489
Echinococcus multilocularis ras gtpase 0.0059 1 1
Echinococcus granulosus Small ubiquitin modifier 2 0.0051 0.8544 0.8544
Echinococcus multilocularis cyclins 0.0018 0.2489 0.2489
Trichomonas vaginalis conserved hypothetical protein 0.0051 0.8544 0.8061
Loa Loa (eye worm) SMO-1 protein 0.0051 0.8544 0.8544
Trichomonas vaginalis ral, putative 0.0059 1 1
Echinococcus granulosus G2:mitotic specific cyclin B3 0.0018 0.2489 0.2489
Echinococcus granulosus ras gtpase 0.0059 1 1
Loa Loa (eye worm) hypothetical protein 0.0059 1 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.2489 0.2489

Activities

Activity type Activity value Assay description Source Reference
SD50 (functional) = 2.76 mg kg-1 day-1 Antimalarial activity against Plasmodium berghei [K173 strain] in mice by peroral administration using peanut oil ChEMBL. No reference
SD50 (functional) = 2.76 mg kg-1 day-1 Antimalarial activity against Plasmodium berghei [K173 strain] in mice by peroral administration using peanut oil ChEMBL. No reference
SD90 (functional) = 8.23 mg kg-1 day-1 Antimalarial activity against Plasmodium berghei [K173 strain] in mice by peroral administration using peanut oil ChEMBL. No reference
SD90 (functional) = 8.23 mg kg-1 day-1 Antimalarial activity against Plasmodium berghei [K173 strain] in mice by peroral administration using peanut oil 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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