Detailed information for compound 2097131

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 622.748 | Formula: C35H46N2O8
  • H donors: 1 H acceptors: 3 LogP: 4.99 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc2c(c1)c(ccn2)[C@H]([C@@H]1C[C@@H]2CCN1C[C@@H]2CC(=O)O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3)O
  • InChi: 1S/C35H46N2O8/c1-19-5-7-27-20(2)32(42-33-35(27)26(19)9-12-34(3,43-33)44-45-35)41-30(38)16-22-18-37-14-11-21(22)15-29(37)31(39)24-10-13-36-28-8-6-23(40-4)17-25(24)28/h6,8,10,13,17,19-22,26-27,29,31-33,39H,5,7,9,11-12,14-16,18H2,1-4H3/t19-,20-,21+,22+,26+,27+,29+,31-,32-,33-,34-,35-/m1/s1
  • InChiKey: MBAQHIKTOFDTQI-XJNKMPFGSA-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
Brugia malayi Trypsin family protein 0.116435 0.944201 1
Echinococcus granulosus laminin 0.0746678 0.467635 0.694285
Echinococcus multilocularis fibrillin 1 0.0746678 0.467635 0.694285
Loa Loa (eye worm) hypothetical protein 0.0746678 0.467635 0.489453
Leishmania major dihydrofolate reductase-thymidylate synthase 0.121326 1 1
Echinococcus multilocularis Mastin 0.0922994 0.668812 1
Schistosoma mansoni hypothetical protein 0.0346259 0.0107594 0.0113952
Onchocerca volvulus 0.086183 0.599024 0.630211
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.086183 0.599024 1
Echinococcus multilocularis Tolloid protein 1 0.0746678 0.467635 0.694285
Onchocerca volvulus 0.068963 0.402544 0.419721
Schistosoma mansoni cell polarity protein 0.0346259 0.0107594 0.0113952
Loa Loa (eye worm) TK/ROR protein kinase 0.068963 0.402544 0.419721
Schistosoma mansoni hypothetical protein 0.0346259 0.0107594 0.0113952
Onchocerca volvulus Arrow homolog 0.0746678 0.467635 0.489453
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.086183 0.599024 1
Schistosoma mansoni laminin gamma-3 chain 0.0346259 0.0107594 0.0113952
Mycobacterium ulcerans thymidylate synthase 0.086183 0.599024 1
Loa Loa (eye worm) hypothetical protein 0.0746678 0.467635 0.489453
Toxoplasma gondii PAN domain-containing protein 0.104586 0.809001 0.806924
Echinococcus granulosus glycoprotein Antigen 5 0.0922994 0.668812 1
Echinococcus granulosus tissue type plasminogen activator 0.068963 0.402544 0.59537
Loa Loa (eye worm) hypothetical protein 0.0746678 0.467635 0.489453
Trypanosoma cruzi hypothetical protein, conserved 0.068963 0.402544 0.348123
Echinococcus granulosus dihydrofolate reductase 0.0351426 0.0166546 0.00895858
Loa Loa (eye worm) dihydrofolate reductase 0.0351426 0.0166546 0.00631557
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.121326 1 1
Loa Loa (eye worm) hypothetical protein 0.116435 0.944201 1
Brugia malayi Dihydrofolate reductase 0.0351426 0.0166546 0.00631557
Schistosoma mansoni notch 0.0346259 0.0107594 0.0113952
Echinococcus multilocularis thymidylate synthase 0.086183 0.599024 0.893948
Brugia malayi Protein kinase domain containing protein 0.068963 0.402544 0.419721
Echinococcus granulosus thymidylate synthase 0.086183 0.599024 0.893948
Schistosoma mansoni notch 0.0346259 0.0107594 0.0113952
Onchocerca volvulus 0.116435 0.944201 1
Echinococcus granulosus enteropeptidase 0.0922994 0.668812 1
Loa Loa (eye worm) hypothetical protein 0.116435 0.944201 1
Brugia malayi thymidylate synthase 0.086183 0.599024 0.630211
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.121326 1 1
Toxoplasma gondii kringle domain-containing protein 0.068963 0.402544 0.396046
Toxoplasma gondii PAN domain-containing protein 0.104586 0.809001 0.806924
Schistosoma mansoni hypothetical protein 0.0346259 0.0107594 0.0113952
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0746678 0.467635 0.489453
Schistosoma mansoni hypothetical protein 0.0346259 0.0107594 0.0113952
Schistosoma mansoni notch 0.0346259 0.0107594 0.0113952
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.121326 1 0.5
Loa Loa (eye worm) hypothetical protein 0.068963 0.402544 0.419721
Echinococcus multilocularis laminin 0.0746678 0.467635 0.694285
Brugia malayi dihydrofolate reductase family protein 0.0351426 0.0166546 0.00631557
Brugia malayi Fibulin-1 precursor 0.0746678 0.467635 0.489453
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0922994 0.668812 0.708336
Echinococcus multilocularis enteropeptidase 0.0922994 0.668812 1
Schistosoma mansoni notch 0.0346259 0.0107594 0.0113952
Schistosoma mansoni notch 0.0346259 0.0107594 0.0113952
Loa Loa (eye worm) hypothetical protein 0.0746678 0.467635 0.489453
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0746678 0.467635 0.489453
Onchocerca volvulus 0.0850955 0.586615 0.616917
Echinococcus granulosus Mastin 0.0922994 0.668812 1
Schistosoma mansoni septate junction protein 0.0346259 0.0107594 0.0113952
Mycobacterium tuberculosis Hypothetical protein 0.0409997 0.0834839 0.114754
Schistosoma mansoni hypothetical protein 0.0346259 0.0107594 0.0113952
Echinococcus granulosus Tolloid protein 1 0.0746678 0.467635 0.694285
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0746678 0.467635 0.495271
Schistosoma mansoni notch 0.0346259 0.0107594 0.0113952
Loa Loa (eye worm) hypothetical protein 0.0746678 0.467635 0.489453
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.121326 1 1
Schistosoma mansoni hypothetical protein 0.0346259 0.0107594 0.0113952
Echinococcus multilocularis glycoprotein Antigen 5 0.0922994 0.668812 1
Brugia malayi Kringle domain containing protein 0.068963 0.402544 0.419721
Schistosoma mansoni hypothetical protein 0.068963 0.402544 0.426333
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0746678 0.467635 0.489453
Schistosoma mansoni Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)] 0.0346259 0.0107594 0.0113952
Schistosoma mansoni slit 0.0346259 0.0107594 0.0113952
Schistosoma mansoni hypothetical protein 0.0346259 0.0107594 0.0113952
Echinococcus multilocularis dihydrofolate reductase 0.0351426 0.0166546 0.00895858
Schistosoma mansoni dihydrofolate reductase 0.0351426 0.0166546 0.0176388
Schistosoma mansoni egf-like domain protein 0.0746678 0.467635 0.495271
Loa Loa (eye worm) thymidylate synthase 0.086183 0.599024 0.630211
Trichomonas vaginalis conserved hypothetical protein 0.0409997 0.0834839 0.5
Toxoplasma gondii calcium binding egf domain-containing protein 0.0746678 0.467635 0.461845
Toxoplasma gondii calcium binding egf domain-containing protein 0.0746678 0.467635 0.461845
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.121326 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.116435 0.944201 1
Giardia lamblia High cysteine protein 0.0346259 0.0107594 0.5
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0746678 0.467635 0.489453
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.116435 0.944201 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.086183 0.599024 0.634425
Brugia malayi Calcium binding EGF domain containing protein 0.0746678 0.467635 0.489453
Brugia malayi hypothetical protein 0.0409997 0.0834839 0.0779101
Chlamydia trachomatis dihydrofolate reductase 0.0351426 0.0166546 0.5
Echinococcus multilocularis tissue type plasminogen activator 0.068963 0.402544 0.59537

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 9.59 nM Antimalarial activity against Plasmodium falciparum FcB1 ChEMBL. 25913864

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 25913864

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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