Detailed information for compound 1834938

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 760.892 | Formula: C42H54N3O10
  • H donors: 2 H acceptors: 4 LogP: 5.44 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCC(N(C(=O)C1=CC(N(C1(C)C)[O])(C)C)C1CCCCC1)C(=O)N[C@H]1[C@H]2COC(=O)[C@@H]2[C@@H](c2c1cc1OCOc1c2)c1cc(OC)c(c(c1)OC)OC
  • InChi: 1S/C42H54N3O10/c1-9-13-29(44(24-14-11-10-12-15-24)39(47)28-20-41(2,3)45(49)42(28,4)5)38(46)43-36-26-19-31-30(54-22-55-31)18-25(26)34(35-27(36)21-53-40(35)48)23-16-32(50-6)37(52-8)33(17-23)51-7/h16-20,24,27,29,34-36H,9-15,21-22H2,1-8H3,(H,43,46)/t27-,29?,34+,35-,36+/m0/s1
  • InChiKey: CNVBISUTSSLCOL-YSZZDHJHSA-N  

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 geminin 0.0168 0.0227 0.0213
Giardia lamblia Histone acetyltransferase GCN5 0.0039 0.0021 0.5
Trichomonas vaginalis bromodomain-containing protein, putative 0.0042 0.0027 0.0282
Loa Loa (eye worm) thymidylate synthase 0.064 0.098 0.098
Trichomonas vaginalis conserved hypothetical protein 0.0305 0.0445 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.3209 0.5076 1
Brugia malayi hypothetical protein 0.0305 0.0445 0.0445
Plasmodium falciparum histone acetyltransferase GCN5 0.0039 0.0021 0.0013
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.3209 0.5076 1
Echinococcus multilocularis thymidylate synthase 0.064 0.098 0.0967
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.3209 0.5076 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.014 0.0182 0.0168
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0144 0.0189 0.0174
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0042 0.0027 0.0024
Brugia malayi thymidylate synthase 0.064 0.098 0.098
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0042 0.0027 0.0024
Onchocerca volvulus 0.064 0.098 0.5
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0144 0.0189 0.0174
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.3209 0.5076 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.064 0.098 0.0967
Leishmania major dihydrofolate reductase-thymidylate synthase 0.3209 0.5076 1
Schistosoma mansoni hypothetical protein 0.0168 0.0227 0.0213
Brugia malayi acetyltransferase, GNAT family protein 0.0144 0.0189 0.0189
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0305 0.0445 0.085
Loa Loa (eye worm) ICD-1 protein 0.0035 0.0014 0.0014
Echinococcus granulosus thymidylate synthase 0.064 0.098 0.0967
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0042 0.0027 0.0282
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0042 0.0027 0.0024
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.064 0.098 0.056
Entamoeba histolytica acetyltransferase, GNAT family 0.0039 0.0021 1
Brugia malayi beta-NAC-like protein 0.0035 0.0014 0.0014
Echinococcus granulosus geminin 0.0168 0.0227 0.0213
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.3209 0.5076 1
Schistosoma mansoni hypothetical protein 0.0168 0.0227 0.0213
Loa Loa (eye worm) acetyltransferase 0.0144 0.0189 0.0189
Echinococcus granulosus histone acetyltransferase KAT2B 0.0042 0.0027 0.0012

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 9.35 uM Cytotoxicity against human KB cells after 72 hrs by SRB assay ChEMBL. 24553146

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 24553146

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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