Detailed information for compound 1180580

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 585.2 | Formula: C31H41ClN4O3S
  • H donors: 2 H acceptors: 2 LogP: 6.34 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN(CCCOc1ccc(cc1Cl)CN1CC[C@@H](C1)NC(=O)[C@@H](NC(=O)c1cc2c(s1)cccc2)CC(C)C)C
  • InChi: 1S/C31H41ClN4O3S/c1-21(2)16-26(34-31(38)29-18-23-8-5-6-9-28(23)40-29)30(37)33-24-12-14-36(20-24)19-22-10-11-27(25(32)17-22)39-15-7-13-35(3)4/h5-6,8-11,17-18,21,24,26H,7,12-16,19-20H2,1-4H3,(H,33,37)(H,34,38)/t24-,26-/m0/s1
  • InChiKey: PDBJQLQISVCQIY-AHWVRZQESA-N  

Network

Hover on a compound node to display the structore

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
Loa Loa (eye worm) MH2 domain-containing protein 0.0141 0.697 1
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0044 0.1979 1
Schistosoma mansoni ferritin 0.001 0.0257 0.0257
Echinococcus multilocularis bloom syndrome protein 0.0024 0.0961 0.0742
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0016 0.0567 0.5
Trichomonas vaginalis inositol monophosphatase, putative 0.0044 0.1979 1
Schistosoma mansoni smad 0.001 0.0236 0.0236
Brugia malayi MH2 domain containing protein 0.001 0.0236 0.0316
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.001 0.0246 0.001
Entamoeba histolytica recQ family helicase, putative 0.0013 0.0394 0.1991
Loa Loa (eye worm) ATP-dependent DNA helicase 0.001 0.0246 0.0331
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0044 0.1979 1
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.001 0.0246 0.001
Schistosoma mansoni TGF-beta signal transducer Smad2 0.001 0.0236 0.0236
Giardia lamblia Sgs1 DNA helicase, putative 0.001 0.0246 0.5
Loa Loa (eye worm) RecQ helicase 0.0024 0.0961 0.1359
Loa Loa (eye worm) hypothetical protein 0.012 0.587 0.8419
Loa Loa (eye worm) Smad1 0.001 0.0236 0.0316
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0021 0.0813 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0044 0.1979 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0044 0.1979 1
Schistosoma mansoni blooms syndrome DNA helicase 0.0019 0.0705 0.0705
Schistosoma mansoni ferritin light chain 0.001 0.0257 0.0257
Brugia malayi MH1 domain containing protein 0.001 0.0236 0.0316
Schistosoma mansoni ferritin light chain 0.001 0.0257 0.0257
Schistosoma mansoni inositol monophosphatase 0.0044 0.1979 0.1979
Trichomonas vaginalis DNA helicase recq1, putative 0.0024 0.0961 0.4087
Echinococcus granulosus expressed protein 0.001 0.0257 0.0021
Schistosoma mansoni ferritin 0.001 0.0257 0.0257
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0044 0.1979 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0044 0.1979 1
Loa Loa (eye worm) transcription factor SMAD2 0.0141 0.697 1
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0039 0.1745 1
Trichomonas vaginalis DNA helicase recq, putative 0.0024 0.0961 0.4087
Brugia malayi MH1 domain containing protein 0.001 0.0236 0.0316
Schistosoma mansoni apoferritin-2 0.001 0.0257 0.0257
Brugia malayi MH2 domain containing protein 0.001 0.0236 0.0316
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0246 0.1244
Echinococcus granulosus inositol monophosphatase 1 0.0044 0.1979 0.1785
Echinococcus multilocularis expressed protein 0.001 0.0257 0.0021
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0044 0.1979 1
Echinococcus granulosus ATP dependent DNA helicase Q5 0.001 0.0246 0.001
Brugia malayi Smad1 0.001 0.0236 0.0316
Echinococcus multilocularis inositol monophosphatase 1 0.0044 0.1979 0.1785
Echinococcus granulosus bloom syndrome protein 0.0024 0.0961 0.0742
Schistosoma mansoni DNA helicase recq1 0.001 0.0246 0.0246
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0016 0.0557 0.2815
Echinococcus granulosus ATP dependent DNA helicase Q1 0.001 0.0246 0.001
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0044 0.1979 1
Schistosoma mansoni Smad4 0.001 0.0236 0.0236
Loa Loa (eye worm) inositol-1 0.0044 0.1979 0.2823
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0246 0.1244
Echinococcus granulosus ferritin 0.001 0.0257 0.0021
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0044 0.1979 1
Schistosoma mansoni smad1 5 8 and 0.001 0.0236 0.0236
Schistosoma mansoni smad1 5 8 and 0.001 0.0236 0.0236
Schistosoma mansoni inositol monophosphatase 0.0044 0.1979 0.1979
Loa Loa (eye worm) MH1 domain-containing protein 0.001 0.0236 0.0316
Brugia malayi MH2 domain containing protein 0.0141 0.697 1
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0039 0.1745 1
Schistosoma mansoni ferritin 0.001 0.0257 0.0257
Loa Loa (eye worm) hypothetical protein 0.001 0.0246 0.0331
Schistosoma mansoni ferritin 0.001 0.0257 0.0257
Brugia malayi Inositol-1 0.0044 0.1979 0.2823
Echinococcus multilocularis ferritin 0.001 0.0257 0.0021
Schistosoma mansoni DNA helicase recq5 0.001 0.0246 0.0246
Schistosoma mansoni smad1 5 8 and 0.001 0.0236 0.0236
Brugia malayi Bloom's syndrome protein homolog 0.0024 0.0961 0.1359
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0044 0.1979 1
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.001 0.0246 0.0331
Treponema pallidum bacterioferrin (TpF1) 0.001 0.0257 1
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.001 0.0246 0.0331
Schistosoma mansoni apoferritin-2 0.001 0.0257 0.0257
Loa Loa (eye worm) MH2 domain-containing protein 0.001 0.0236 0.0316
Trichomonas vaginalis DNA helicase recq, putative 0.0013 0.0394 0.0796

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.