Detailed information for compound 1110991

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 375.447 | Formula: C13H25N7O4S
  • H donors: 6 H acceptors: 4 LogP: -3.03 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: SCC(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCNC(=N)N)CCC(=O)N
  • InChi: 1S/C13H25N7O4S/c14-9(21)4-3-8(19-10(22)6-25)12(24)20-7(11(15)23)2-1-5-18-13(16)17/h7-8,25H,1-6H2,(H2,14,21)(H2,15,23)(H,19,22)(H,20,24)(H4,16,17,18)/t7-,8-/m0/s1
  • InChiKey: JVRHBHTUOKNEPU-YUMQZZPRSA-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 latrophilin 2 splice variant baaae 0.0135 0.6495 0.6495
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0042 0.127 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0124 0.5854 0.5854
Echinococcus multilocularis peptidase Clp (S14 family) 0.0051 0.1746 0.2023
Echinococcus granulosus peptidase Clp S14 family 0.0051 0.1746 0.2023
Echinococcus multilocularis tar DNA binding protein 0.0124 0.5854 0.6783
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0042 0.127 0.3933
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0143 0.6905 0.8002
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0051 0.1746 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0051 0.1746 0.4744
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0138 0.6663 0.772
Schistosoma mansoni hypothetical protein 0.0174 0.863 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0063 0.2428 0.2813
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0042 0.127 0.3933
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0138 0.6663 0.6663
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0077 0.323 0.5
Brugia malayi Latrophilin receptor protein 2 0.0063 0.2428 0.2428
Schistosoma mansoni hypothetical protein 0.0063 0.2428 0.2813
Schistosoma mansoni peptidase Clp (S14 family) 0.0077 0.323 0.3742
Brugia malayi acetyltransferase, GNAT family protein 0.0143 0.6905 0.6905
Loa Loa (eye worm) latrophilin receptor protein 2 0.0063 0.2428 0.2428
Echinococcus granulosus GPCR family 2 0.0063 0.2428 0.2813
Loa Loa (eye worm) hypothetical protein 0.0077 0.323 0.323
Schistosoma mansoni hypothetical protein 0.0063 0.2428 0.2813
Schistosoma mansoni hypothetical protein 0.0063 0.2428 0.2813
Loa Loa (eye worm) acetyltransferase 0.0143 0.6905 0.6905
Brugia malayi RNA binding protein 0.0124 0.5854 0.5854
Schistosoma mansoni tar DNA-binding protein 0.0124 0.5854 0.6783
Schistosoma mansoni hypothetical protein 0.0063 0.2428 0.2813
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0077 0.323 0.3742
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0077 0.323 0.5
Plasmodium falciparum histone acetyltransferase GCN5 0.0039 0.1075 0.3327
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0077 0.323 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0138 0.6663 0.6663
Loa Loa (eye worm) hypothetical protein 0.0135 0.6495 0.6495
Echinococcus granulosus histone acetyltransferase KAT2B 0.0042 0.127 0.1472
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0063 0.2428 0.2813
Echinococcus granulosus tar DNA binding protein 0.0124 0.5854 0.6783
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0 0.5
Schistosoma mansoni hypothetical protein 0.0174 0.863 1
Brugia malayi Probable ClpP-like protease 0.0077 0.323 0.323
Entamoeba histolytica acetyltransferase, GNAT family 0.0039 0.1075 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0077 0.323 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0138 0.6663 0.772
Schistosoma mansoni tar DNA-binding protein 0.0124 0.5854 0.6783
Trichomonas vaginalis bromodomain-containing protein, putative 0.0042 0.127 1
Echinococcus multilocularis GPCR, family 2 0.0063 0.2428 0.2813
Brugia malayi TAR-binding protein 0.0124 0.5854 0.5854
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0077 0.323 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0077 0.323 1
Loa Loa (eye worm) hypothetical protein 0.0198 1 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0027 0.0407 0.1259
Brugia malayi Calcitonin receptor-like protein seb-1 0.0198 1 1
Echinococcus multilocularis geminin 0.0174 0.863 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0138 0.6663 0.772
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0077 0.323 0.3742
Brugia malayi MH2 domain containing protein 0.0116 0.541 0.541
Loa Loa (eye worm) hypothetical protein 0.0063 0.2428 0.2428
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0027 0.0407 0.1259
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0063 0.2428 0.2813
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0077 0.323 1
Toxoplasma gondii hypothetical protein 0.0027 0.0407 0.1259
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.541 0.541
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0138 0.6663 0.772
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0143 0.6905 0.8002
Schistosoma mansoni tar DNA-binding protein 0.0124 0.5854 0.6783
Loa Loa (eye worm) TAR-binding protein 0.0124 0.5854 0.5854
Brugia malayi RNA recognition motif domain containing protein 0.0124 0.5854 0.5854
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0138 0.6663 0.772
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0077 0.323 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0139 0.6682 0.7742
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0042 0.127 0.3933
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0077 0.323 1
Giardia lamblia Histone acetyltransferase GCN5 0.0039 0.1075 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0138 0.6663 0.772
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0077 0.323 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0063 0.2428 0.2813
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0138 0.6663 0.772
Schistosoma mansoni tar DNA-binding protein 0.0124 0.5854 0.6783
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0027 0.0407 0.1259
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.541 0.541
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0 0.5
Echinococcus granulosus geminin 0.0174 0.863 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0077 0.323 1
Schistosoma mansoni hypothetical protein 0.0135 0.6495 0.7526
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0124 0.5854 0.6783
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0198 1 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0063 0.2428 0.2428
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0051 0.1746 1
Loa Loa (eye worm) RNA binding protein 0.0124 0.5854 0.5854

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 217 uM Inhibition of Pseudomonas aeruginosa LasB by fluorimetric assay in buffer of pH 7.2 ChEMBL. 19773163

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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