Detailed information for compound 1743484

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 866.998 | Formula: C40H66N8O13
  • H donors: 7 H acceptors: 11 LogP: 1.47 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 4
  • SMILES: CC[C@@H](C[C@H]1CC[C@](O[C@@H]1C)(O)[C@@](C(=O)N[C@H]1[C@@H](OC(=O)[C@@H](C)N(O)C(=O)[C@@H]2CCCNN2C(=O)CNC(=O)[C@@H](N(C(=O)[C@@H]2N(C1=O)NCCC2)C(=O)C)C)C(C)C)(O)C)C
  • InChi: 1S/C40H66N8O13/c1-10-22(4)19-27-15-16-40(58,61-25(27)7)39(9,57)38(56)44-31-32(21(2)3)60-37(55)24(6)48(59)35(53)29-14-12-17-42-46(29)30(50)20-41-33(51)23(5)45(26(8)49)34(52)28-13-11-18-43-47(28)36(31)54/h21-25,27-29,31-32,42-43,57-59H,10-20H2,1-9H3,(H,41,51)(H,44,56)/t22-,23-,24+,25+,27+,28+,29-,31-,32-,39+,40+/m0/s1
  • InChiKey: UJXVLFNYLLAYBK-OYOMBKLXSA-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
Schistosoma mansoni aryl hydrocarbon receptor 0.005 0.0167 0.0167
Loa Loa (eye worm) thymidylate synthase 0.0821 1 1
Schistosoma mansoni hypothetical protein 0.0175 0.1763 0.1763
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.033 0.3735 0.3734
Loa Loa (eye worm) hypoxia-induced factor 1 0.0156 0.1513 0.1402
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0129 0.0129
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0129 0.0129
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0821 1 1
Entamoeba histolytica fatty acid elongase, putative 0.0043 0.0072 0.1581
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0821 1 1
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.033 0.3735 1
Entamoeba histolytica Thymidylate kinase, putative 0.0073 0.0453 1
Echinococcus granulosus geminin 0.0175 0.1763 0.1763
Mycobacterium tuberculosis Hypothetical protein 0.0391 0.4508 0.4248
Schistosoma mansoni hypothetical protein 0.0175 0.1763 0.1763
Echinococcus multilocularis geminin 0.0175 0.1763 0.1763
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.033 0.3735 0.3734
Echinococcus granulosus thymidylate synthase 0.0821 1 1
Brugia malayi PAS domain containing protein 0.005 0.0167 0.0167
Schistosoma mansoni single-minded 0.005 0.0167 0.0167
Treponema pallidum thymidylate kinase (tmk) 0.0073 0.0453 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0043 0.0072 0.1581
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0129 0.0129
Schistosoma mansoni hypothetical protein 0.0135 0.1242 0.1242
Chlamydia trachomatis oxoacyl-ACP synthase III 0.033 0.3735 1
Echinococcus multilocularis thymidylate kinase 0.0073 0.0453 0.0453
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0821 1 1
Brugia malayi thymidylate kinase 0.0073 0.0453 0.0453
Entamoeba histolytica fatty acid elongase, putative 0.0043 0.0072 0.1581
Brugia malayi hypoxia-induced factor 1 0.0156 0.1513 0.1513
Brugia malayi hypothetical protein 0.0391 0.4508 0.4508
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0821 1 1
Onchocerca volvulus Putative thymidylate kinase 0.0073 0.0453 0.0452
Echinococcus multilocularis thymidylate synthase 0.0821 1 1
Onchocerca volvulus 0.0821 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0129 0.0129
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0821 1 1
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.033 0.3735 0.3437
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0129 0.0129
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0821 1 1
Entamoeba histolytica fatty acid elongase, putative 0.0043 0.0072 0.1581
Giardia lamblia CDC8 0.0073 0.0453 0.5
Mycobacterium ulcerans thymidylate kinase 0.0073 0.0453 0.0452
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0129 0.0129
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.033 0.3735 0.3437
Entamoeba histolytica fatty acid elongase, putative 0.0043 0.0072 0.1581
Trichomonas vaginalis conserved hypothetical protein 0.0391 0.4508 1
Echinococcus granulosus thymidylate kinase 0.0073 0.0453 0.0453
Mycobacterium ulcerans thymidylate synthase 0.0821 1 1
Brugia malayi hypothetical protein 0.0169 0.168 0.168
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0129 0.0129
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0391 0.4508 0.4248
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0821 1 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0821 1 1
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.033 0.3735 0.3734
Loa Loa (eye worm) hypothetical protein 0.0169 0.168 0.1571
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0129 0.0129
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0821 1 1
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.033 0.3735 0.3437
Schistosoma mansoni hypothetical protein 0.0073 0.0453 0.0453
Loa Loa (eye worm) thymidylate kinase 0.0073 0.0453 0.0328
Schistosoma mansoni thymidylate kinase 0.0073 0.0453 0.0453
Trypanosoma brucei RNA helicase, putative 0.0135 0.1242 0.0827
Schistosoma mansoni thymidylate kinase 0.0073 0.0453 0.0453

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 4 ug ml-1 Inhibition of radiolabeled C5a binding to its membrane bound C5a anaphylatoxin chemotactic receptor ChEMBL. No reference
MPO release (functional) = 0.3 ug ml-1 Nonspecific degranulation of polymorho neutrophils as measured by myeloperoxidase (MPO) release in a whole functional cell assay 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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