Detailed information for compound 1180702

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 605.665 | Formula: C29H31N7O6S
  • H donors: 6 H acceptors: 7 LogP: 2.1 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 3
  • SMILES: O=C(N[C@H](C(=O)Nc1nccs1)Cc1ccc(cc1)O)CCNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1
  • InChi: 1S/C29H31N7O6S/c37-22-8-6-19(7-9-22)14-23(27(40)36-28-32-12-13-43-28)34-25(38)10-11-31-26(39)24(15-21-16-30-18-33-21)35-29(41)42-17-20-4-2-1-3-5-20/h1-9,12-13,16,18,23-24,37H,10-11,14-15,17H2,(H,30,33)(H,31,39)(H,34,38)(H,35,41)(H,32,36,40)/t23-,24-/m0/s1
  • InChiKey: HBGWLOASNOTGQY-ZEQRLZLVSA-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
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.006 0.2522 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.439 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0091 0.4294 1
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0736 0.1246
Brugia malayi intermediate filament protein 0.0028 0.0736 0.1246
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0091 0.4294 0.5
Brugia malayi hypothetical protein 0.0019 0.0221 0.0374
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.421 0.375
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.009 0.421 0.375
Onchocerca volvulus Serine\/threonine kinase homolog 0.0093 0.439 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.009 0.421 0.375
Schistosoma mansoni serine/threonine protein kinase 0.0093 0.439 0.3945
Brugia malayi Probable ClpP-like protease 0.0091 0.4294 0.7271
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0091 0.4294 0.5
Echinococcus multilocularis peptidase Clp (S14 family) 0.006 0.2522 0.1928
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.421 0.375
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0093 0.439 0.3945
Schistosoma mansoni kinase 0.0047 0.1814 0.1163
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0091 0.4294 1
Brugia malayi hypothetical protein 0.0029 0.0809 0.1369
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.5906 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.0093 0.439 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.009 0.421 0.7128
Schistosoma mansoni peptidase Clp (S14 family) 0.0091 0.4294 0.3841
Loa Loa (eye worm) hypothetical protein 0.0028 0.0707 0.1197
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0093 0.439 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.009 0.421 0.7128
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0091 0.4294 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0093 0.439 1
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.439 1
Giardia lamblia Kinase, PLK 0.0093 0.439 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.439 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0091 0.4294 0.5
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0091 0.4294 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0031 0.0923 0.0328
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0091 0.4294 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.439 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.006 0.2522 0.4744
Toxoplasma gondii hypothetical protein 0.0031 0.0923 0.0328
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.006 0.2522 0.5
Loa Loa (eye worm) hypothetical protein 0.0029 0.0809 0.1369
Brugia malayi MH2 domain containing protein 0.012 0.5906 1
Trypanosoma brucei polo-like protein kinase 0.0093 0.439 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0093 0.439 0.7434
Trypanosoma cruzi polo-like protein kinase, putative 0.0093 0.439 1
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.439 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.009 0.421 0.375
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.439 1
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.5906 1
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0736 0.1246
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0091 0.4294 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0031 0.0923 0.0328
Loa Loa (eye worm) hypothetical protein 0.0091 0.4294 0.7271
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0091 0.4294 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.421 0.375
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0091 0.4294 0.3841
Brugia malayi serine/threonine-protein kinase plk-2 0.0093 0.439 0.7434
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.439 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0093 0.439 0.3945
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0091 0.4294 1
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0091 0.4294 0.3841
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.009 0.421 0.375
Echinococcus granulosus peptidase Clp S14 family 0.006 0.2522 0.1928
Loa Loa (eye worm) hypothetical protein 0.0028 0.0736 0.1246
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0736 0.1246

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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