Detailed information for compound 1105179

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 334.393 | Formula: C15H18N4O3S
  • H donors: 4 H acceptors: 3 LogP: 0.27 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: SCC(=O)NCC(=O)N[C@H](C(=O)N)Cc1c[nH]c2c1cccc2
  • InChi: 1S/C15H18N4O3S/c16-15(22)12(19-13(20)7-18-14(21)8-23)5-9-6-17-11-4-2-1-3-10(9)11/h1-4,6,12,17,23H,5,7-8H2,(H2,16,22)(H,18,21)(H,19,20)/t12-/m0/s1
  • InChiKey: HMHMQDDNQLYTAH-LBPRGKRZSA-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
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0043 0.3842 0.5
Trypanosoma brucei PHD-zinc-finger like domain containing protein, putative 0.001 0.017 0.0037
Schistosoma mansoni inositol monophosphatase 0.0043 0.3842 0.4851
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.3842 1
Brugia malayi RNA recognition motif domain containing protein 0.0065 0.6324 0.6266
Schistosoma mansoni jumonji/arid domain-containing protein 0.0038 0.3327 0.4172
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.3842 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0063 0.6096 1
Schistosoma mansoni tar DNA-binding protein 0.0065 0.6324 0.8117
Echinococcus granulosus lysine specific demethylase 5A 0.0038 0.3327 0.3327
Loa Loa (eye worm) inositol-1 0.0043 0.3842 0.5976
Echinococcus multilocularis phd:f box containing protein 0.001 0.0156 0.0156
Plasmodium falciparum phd finger protein, putative 0.003 0.2414 1
Echinococcus multilocularis jumonji domain containing 1A 0.001 0.0156 0.0156
Loa Loa (eye worm) hypothetical protein 0.003 0.2414 0.3661
Brugia malayi CXXC zinc finger family protein 0.0033 0.2783 0.2668
Echinococcus granulosus tar DNA binding protein 0.0065 0.6324 0.6324
Schistosoma mansoni tar DNA-binding protein 0.0065 0.6324 0.8117
Brugia malayi jmjC domain containing protein 0.0038 0.3327 0.3221
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0226 0.0226
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0043 0.3842 0.6206
Schistosoma mansoni tar DNA-binding protein 0.0065 0.6324 0.8117
Schistosoma mansoni jumonji domain containing protein 0.0078 0.7756 1
Echinococcus granulosus peregrin 0.003 0.2414 0.2414
Plasmodium vivax hypothetical protein, conserved 0.0012 0.0396 0.106
Echinococcus granulosus PHD finger protein rhinoceros 0.003 0.2414 0.2414
Echinococcus multilocularis PHD finger protein rhinoceros 0.003 0.2414 0.2414
Brugia malayi Bromodomain containing protein 0.003 0.2414 0.2294
Toxoplasma gondii PHD-finger domain-containing protein 0.001 0.017 0.0023
Loa Loa (eye worm) PHD-finger family protein 0.003 0.2414 0.3661
Echinococcus multilocularis jumonji domain containing protein 0.0042 0.372 0.372
Echinococcus multilocularis tar DNA binding protein 0.0065 0.6324 0.6324
Schistosoma mansoni inositol monophosphatase 0.0043 0.3842 0.4851
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0012 0.0367 0.0367
Schistosoma mansoni tar DNA-binding protein 0.0065 0.6324 0.8117
Trichomonas vaginalis inositol monophosphatase, putative 0.0043 0.3842 0.5
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0043 0.3842 0.5
Loa Loa (eye worm) CXXC zinc finger family protein 0.0033 0.2783 0.4259
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0043 0.3842 0.5
Schistosoma mansoni cpg binding protein 0.0033 0.2783 0.3457
Schistosoma mansoni cpg binding protein 0.0035 0.2994 0.3734
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0226 0.0226
Echinococcus multilocularis cpg binding protein 0.0035 0.2994 0.2994
Echinococcus granulosus lysine specific demethylase 6a 0.001 0.0156 0.0156
Plasmodium falciparum conserved Plasmodium membrane protein, unknown function 0.0012 0.0396 0.106
Loa Loa (eye worm) RNA binding protein 0.0065 0.6324 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0098 1 1
Echinococcus multilocularis peregrin 0.003 0.2414 0.2414
Loa Loa (eye worm) TAR-binding protein 0.0065 0.6324 1
Brugia malayi RNA binding protein 0.0065 0.6324 0.6266
Brugia malayi PHD-finger family protein 0.003 0.2414 0.2294
Schistosoma mansoni hypothetical protein 0.001 0.017 0.0018
Echinococcus multilocularis lysine specific demethylase 5A 0.0036 0.3116 0.3116
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.3842 1
Brugia malayi AF-10 protein 0.001 0.017 0.0014
Loa Loa (eye worm) histone methyltransferase 0.001 0.0226 0.0113
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0065 0.6324 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.4796 0.7522
Loa Loa (eye worm) hypothetical protein 0.0012 0.0381 0.0364
Echinococcus granulosus jumonji domain containing protein 0.0042 0.372 0.372
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0043 0.3842 0.5
Trypanosoma brucei PHD-zinc-finger like domain containing protein, putative 0.001 0.017 0.0037
Toxoplasma gondii PHD-finger domain-containing protein 0.003 0.2414 0.3802
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.3842 1
Echinococcus granulosus JmjC domain containing protein 4 0.001 0.0156 0.0156
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0012 0.0367 0.0367
Echinococcus granulosus cpg binding protein 0.0035 0.2994 0.2994
Schistosoma mansoni jumonji/arid domain-containing protein 0.0038 0.3327 0.4172
Brugia malayi Inositol-1 0.0043 0.3842 0.3745
Toxoplasma gondii PHD-finger domain-containing protein 0.003 0.2414 0.3802
Onchocerca volvulus 0.0033 0.2783 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0062 0.5964 0.9416
Toxoplasma gondii WD domain, G-beta repeat-containing protein 0.001 0.017 0.0023
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0098 1 1
Echinococcus granulosus inositol monophosphatase 1 0.0043 0.3842 0.3842
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.003 0.2414 0.2971
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0038 0.3343 0.5
Echinococcus granulosus phd:f box containing protein 0.001 0.0156 0.0156
Loa Loa (eye worm) jmjC domain-containing protein 0.0038 0.3327 0.514
Brugia malayi F/Y-rich N-terminus family protein 0.002 0.1301 0.1163
Schistosoma mansoni hypothetical protein 0.003 0.2414 0.2971
Echinococcus multilocularis lysine specific demethylase 6a 0.001 0.0156 0.0156
Brugia malayi PHD-finger family protein 0.0012 0.0381 0.0228
Echinococcus granulosus jumonji domain containing 1A 0.001 0.0156 0.0156
Echinococcus multilocularis inositol monophosphatase 1 0.0043 0.3842 0.3842
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0071 0.6935 0.892
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0038 0.3343 0.5
Brugia malayi TAR-binding protein 0.0065 0.6324 0.6266
Schistosoma mansoni cpg binding protein 0.0035 0.2994 0.3734
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0043 0.3842 0.5
Schistosoma mansoni tar DNA-binding protein 0.0065 0.6324 0.8117
Echinococcus multilocularis JmjC domain containing protein 4 0.001 0.0156 0.0156
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0018 0.109 0.1228
Giardia lamblia PHD finger protein 15 0.003 0.2414 0.5
Plasmodium vivax hypothetical protein, conserved 0.003 0.2414 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 122 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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