Detailed information for compound 1640561

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 782.026 | Formula: C38H71N9O8
  • H donors: 8 H acceptors: 7 LogP: 2.21 Rotable bonds: 27
    Rule of 5 violations (Lipinski): 3
  • SMILES: COC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CN1CCCNCCCNCCC1)CC(C)C)C)CC(C)C)C)CC(C)C
  • InChi: 1S/C38H71N9O8/c1-24(2)19-29(36(52)41-22-33(49)55-9)45-34(50)27(7)43-38(54)31(21-26(5)6)46-35(51)28(8)42-37(53)30(20-25(3)4)44-32(48)23-47-17-11-15-39-13-10-14-40-16-12-18-47/h24-31,39-40H,10-23H2,1-9H3,(H,41,52)(H,42,53)(H,43,54)(H,44,48)(H,45,50)(H,46,51)/t27-,28-,29-,30-,31-/m0/s1
  • InChiKey: YNSPFEOYIFPBSS-QKUYTOGTSA-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
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0074 0.0085 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0101 0.0152 0.0152
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.4205 1 1
Onchocerca volvulus Sodium\/potassium\/calcium exchanger 0.0039 0.0002 1
Entamoeba histolytica sodium/calcium exchanger protein, putative 0.0039 0.0002 1
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0074 0.0085 0.0085
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0074 0.0085 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0074 0.0085 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.4205 1 1
Brugia malayi Na/Ca eXchangers family member (ncx-4) 0.0039 0.0002 0.0002
Loa Loa (eye worm) hypothetical protein 0.0074 0.0085 0.0085
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0048 0.0024 0.0646
Schistosoma mansoni serine/threonine protein kinase 0.4205 1 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0074 0.0085 1
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.0002 0.0002
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.0002 0.0002
Loa Loa (eye worm) hypothetical protein 0.0039 0.0002 0.0002
Echinococcus granulosus sodium:potassium:calcium exchanger 6 0.0039 0.0002 0.0002
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0272 0.056 0.056
Brugia malayi Probable ClpP-like protease 0.0074 0.0085 0.0085
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0074 0.0085 0.0085
Schistosoma mansoni peptidase Clp (S14 family) 0.0074 0.0085 0.0085
Trichomonas vaginalis CMGC family protein kinase 0.4205 1 1
Trichomonas vaginalis CMGC family protein kinase 0.4205 1 1
Brugia malayi MH2 domain containing protein 0.0101 0.0152 0.0152
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.4205 1 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0048 0.0024 0.2864
Schistosoma mansoni na/ca exchanger 0.0039 0.0002 0.0002
Mycobacterium tuberculosis Probable ionic transporter integral membrane protein ChaA 0.0039 0.0002 0.0051
Echinococcus granulosus sodium:potassium:calcium exchanger 0.0039 0.0002 0.0002
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.4205 1 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0074 0.0085 0.0085
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0074 0.0085 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.4205 1 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0074 0.0085 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.4205 1 1
Loa Loa (eye worm) solute carrier family 8 0.1539 0.3603 0.3603
Brugia malayi Sodium/calcium exchanger protein 0.0616 0.1386 0.1386
Toxoplasma gondii manganese resistance 1 protein, putative 0.0039 0.0002 0.0002
Echinococcus multilocularis sodium:potassium:calcium exchanger 6 0.0039 0.0002 0.0002
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0048 0.0024 0.0646
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0074 0.0085 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0195 0.0378 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0074 0.0085 0.0085
Echinococcus multilocularis sodium calcium exchanger 0.1539 0.3603 0.3603
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.4205 1 1
Echinococcus multilocularis mitogen activated protein kinase 0.4205 1 1
Mycobacterium leprae Probable ionic transporter integral membrane protein ChaA 0.0039 0.0002 0.0228
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.0002 0.0002
Echinococcus multilocularis sodium:potassium:calcium exchanger 0.0039 0.0002 0.0002
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0074 0.0085 1
Trichomonas vaginalis CMGC family protein kinase 0.4205 1 1
Echinococcus granulosus mitogen activated protein kinase 0.4205 1 1
Schistosoma mansoni potassium-dependent sodium-calcium exchanger 3 4 0.0039 0.0002 0.0002
Loa Loa (eye worm) Na/Ca eXchangers family member 0.0039 0.0002 0.0002
Schistosoma mansoni potassium-dependent sodium-calcium exchanger 3 4 0.0039 0.0002 0.0002
Loa Loa (eye worm) hypothetical protein 0.0039 0.0002 0.0002
Loa Loa (eye worm) hypothetical protein 0.0616 0.1386 0.1386
Echinococcus granulosus sodium calcium exchanger 0.1539 0.3603 0.3603
Giardia lamblia Kinase, CMGC MAPK 0.4205 1 1
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0272 0.056 0.056
Trichomonas vaginalis CMGC family protein kinase 0.4205 1 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0002 0.0002
Schistosoma mansoni sodium/calcium exchanger 0.1539 0.3603 0.3603
Brugia malayi K+-dependent Na+/Ca+ exchanger related-protein 0.0039 0.0002 0.0002
Echinococcus granulosus mitogen activated protein kinase 3 0.4205 1 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.4205 1 1
Plasmodium falciparum cation/H+ antiporter 0.0039 0.0002 0.0228
Echinococcus multilocularis peptidase Clp (S14 family) 0.0048 0.0024 0.0024
Echinococcus multilocularis mitogen activated protein kinase 3 0.4205 1 1
Plasmodium vivax cation/H+ antiporter, putative 0.0039 0.0002 0.0228
Echinococcus granulosus peptidase Clp S14 family 0.0048 0.0024 0.0024
Schistosoma mansoni hypothetical protein 0.0039 0.0002 0.0002
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0074 0.0085 1
Trypanosoma brucei protein kinase, putative 0.4205 1 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.4205 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0101 0.0152 0.0152

Activities

No activities found for this compound.

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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