Detailed information for compound 1999451

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 548.137 | Formula: C28H38ClN3O4S
  • H donors: 2 H acceptors: 3 LogP: 5.22 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCS(=O)(=O)NCCOc1ccc2c(c1)C(N(CC2)C(=O)NCC)C1(CCC1)c1ccc(cc1)Cl
  • InChi: 1S/C28H38ClN3O4S/c1-3-5-19-37(34,35)31-16-18-36-24-12-7-21-13-17-32(27(33)30-4-2)26(25(21)20-24)28(14-6-15-28)22-8-10-23(29)11-9-22/h7-12,20,26,31H,3-6,13-19H2,1-2H3,(H,30,33)
  • InChiKey: PCLUFALXXYZFSA-UHFFFAOYSA-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 leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0289 0.3728 0.4647
Giardia lamblia DNA topoisomerase II 0.0122 0.0426 0.5
Chlamydia trachomatis DNA gyrase subunit B 0.0292 0.378 0.2419
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0232 0.2591 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0131 0.0607 0.5
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0232 0.2591 1
Mycobacterium ulcerans isocitrate lyase Icl 0.0507 0.8023 0.6821
Mycobacterium ulcerans DNA polymerase III subunit alpha 0.0427 0.6456 0.4303
Treponema pallidum DNA gyrase, subunit A (gyrA) 0.0607 1 1
Mycobacterium leprae PROBABLE DNA POLYMERASE III (ALPHA CHAIN) DNAE1 (DNA NUCLEOTIDYLTRANSFERASE) 0.043 0.6499 0.8101
Plasmodium vivax DNA gyrase subunit A, putative 0.0607 1 1
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0131 0.0607 0.5
Mycobacterium tuberculosis Probable isocitrate lyase AceAa [first part] (isocitrase) (isocitratase) (Icl) 0.0507 0.8023 0.6821
Mycobacterium tuberculosis DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0607 1 1
Mycobacterium ulcerans DNA gyrase subunit A 0.0607 1 1
Trypanosoma brucei DNA topoisomerase ii 0.0232 0.2591 1
Mycobacterium tuberculosis Isocitrate lyase Icl (isocitrase) (isocitratase) 0.0507 0.8023 0.6821
Mycobacterium tuberculosis Probable DNA polymerase III (alpha chain) DnaE2 (DNA nucleotidyltransferase) 0.043 0.6499 0.4371
Wolbachia endosymbiont of Brugia malayi DNA polymerase III alpha subunit 0.0427 0.6456 0.4303
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0131 0.0607 0.5
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0169 0.1347 0.0788
Brugia malayi Probable DNA topoisomerase II 0.0131 0.0607 0.5
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0131 0.0607 0.5
Treponema pallidum DNA polymerase III subunit alpha 0.0427 0.6456 0.4303
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A 0.0607 1 1
Schistosoma mansoni DNA topoisomerase II 0.0131 0.0607 0.5
Entamoeba histolytica DNA topoisomerase II, putative 0.0131 0.0607 0.5
Mycobacterium ulcerans isocitrate lyase AceAb 0.0507 0.8023 0.6821
Plasmodium vivax DNA gyrase subunit B, putative 0.0292 0.378 0.3378
Chlamydia trachomatis DNA polymerase III subunit alpha 0.0427 0.6456 0.5681
Mycobacterium leprae Isocitrate lyase 0.0238 0.2706 0.3373
Leishmania major mitochondrial DNA topoisomerase II 0.0232 0.2591 1
Trichomonas vaginalis DNA topoisomerase II, putative 0.0131 0.0607 0.5
Plasmodium falciparum DNA gyrase subunit B 0.0292 0.378 0.3378
Loa Loa (eye worm) TOPoisomerase family member 0.0131 0.0607 0.5
Mycobacterium tuberculosis Probable DNA polymerase III (alpha chain) DnaE1 (DNA nucleotidyltransferase) 0.043 0.6499 0.4371
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0131 0.0607 0.5
Mycobacterium tuberculosis Probable isocitrate lyase AceAb [second part] (isocitrase) (isocitratase) (Icl) 0.0507 0.8023 0.6821
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0131 0.0607 0.5
Plasmodium falciparum DNA gyrase subunit A 0.0607 1 1
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0131 0.0607 0.5
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 0.0607 1 1
Mycobacterium leprae PROBABLE ISOCITRATE LYASE AceA (ISOCITRASE) (ISOCITRATASE) (ICL) 0.0507 0.8023 1
Mycobacterium ulcerans error-prone DNA polymerase 0.0427 0.6456 0.4303

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) < 100000 nM BindingDB_Patents: Glycine Uptake Assay. [3H]-Glycine uptake into recombinant CHO cells expressing human GlyT1: Human GlyT1c expressing recombinant hGlyT1c_5_CHO cells were plated at 20,000 cells per well in 96 well Cytostar-T scintillation microplates (Amersham Biosciences) and cultured to sub-confluency for 24 h. For glycine uptake assays the culture medium was aspirated and the cells were washed once with 100 ul HBSS (Gibco BRL, #14025-050) with 5 mM L-Alanine (Merck #1007). 80 ul HBSS buffer were added, followed by 10 ul inhibitor or vehicle (10% DMSO) and 10 ul [3H]-glycine (TRK71, Amersham Biosciences) to a final concentration of 200 nM for initiation of glycine uptake. The plates were placed in a Wallac Microbeta (PerkinElmer) and continuously counted by solid phase scintillation spectrometry during up to 3 hours. Nonspecific uptake was determined in the presence of 10 uM Org2 4598. IC50 calculations were made by four-parametric logistic nonlinear regressi on analysis (GraphPad Prism). 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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