Detailed information for compound 1100116

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 390.5 | Formula: C19H26N4O3S
  • H donors: 4 H acceptors: 3 LogP: 1.99 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: SCC(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1c[nH]c2c1cccc2)CC(C)C
  • InChi: 1S/C19H26N4O3S/c1-11(2)7-16(22-17(24)10-27)19(26)23-15(18(20)25)8-12-9-21-14-6-4-3-5-13(12)14/h3-6,9,11,15-16,21,27H,7-8,10H2,1-2H3,(H2,20,25)(H,22,24)(H,23,26)/t15-,16-/m0/s1
  • InChiKey: XCOXGVSFXJZLLP-HOTGVXAUSA-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
Schistosoma mansoni kinase 0.0056 0.1232 0.2107
Trypanosoma cruzi polo-like protein kinase, putative 0.0111 0.5847 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0379 0.0647
Plasmodium vivax serine-repeat antigen 4 (SERA) 0.0091 0.4219 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0111 0.5847 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.0097 0.4721 0.8011
Mycobacterium leprae PROBABLE HYDROLASE 0.0053 0.0998 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0111 0.5847 1
Loa Loa (eye worm) matrixin family protein 0.0106 0.5465 0.9326
Trichomonas vaginalis CAMK family protein kinase 0.0111 0.5847 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0379 0.0334
Toxoplasma gondii hypothetical protein 0.0091 0.4219 0.5
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0111 0.5847 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0379 0.0647
Trichomonas vaginalis CAMK family protein kinase 0.0111 0.5847 1
Brugia malayi Matrixin family protein 0.0106 0.5465 0.9161
Trichomonas vaginalis CAMK family protein kinase 0.0111 0.5847 1
Plasmodium vivax hypothetical protein, conserved 0.0091 0.4219 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0379 0.034
Schistosoma mansoni jumonji domain containing protein 0.0089 0.3999 0.684
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0112 0.5949 0.5789
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0111 0.5847 0.5683
Entamoeba histolytica serine/threonine protein kinase, putative 0.0111 0.5847 0.5
Echinococcus multilocularis conserved hypothetical protein 0.0131 0.7594 0.75
Trichomonas vaginalis CAMK family protein kinase 0.0111 0.5847 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0379 0.0647
Giardia lamblia Kinase, PLK 0.0111 0.5847 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0111 0.5847 1
Loa Loa (eye worm) matrixin family protein 0.0097 0.4721 0.8011
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0053 0.0998 0.5
Onchocerca volvulus Serine\/threonine kinase homolog 0.0111 0.5847 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0112 0.5949 0.5789
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0053 0.0998 0.1408
Brugia malayi Hemopexin family protein 0.0062 0.1742 0.27
Echinococcus multilocularis jumonji domain containing protein 0.0047 0.0493 0.0119
Onchocerca volvulus 0.0062 0.1742 0.2749
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0111 0.5847 0.5683
Trichomonas vaginalis CAMK family protein kinase 0.0111 0.5847 1
Echinococcus granulosus jumonji domain containing protein 0.0047 0.0493 0.0119
Trypanosoma brucei polo-like protein kinase 0.0111 0.5847 0.5
Plasmodium vivax transporter, putative 0.0091 0.4219 0.5
Schistosoma mansoni hypothetical protein 0.0062 0.1742 0.298
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0159 1 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.0998 0.1434
Trypanosoma cruzi polo-like protein kinase, putative 0.0111 0.5847 0.5
Onchocerca volvulus Matrilysin homolog 0.0097 0.4721 0.8011
Brugia malayi serine/threonine-protein kinase plk-2 0.0111 0.5847 0.9823
Mycobacterium ulcerans hydrolase 0.0053 0.0998 0.5
Loa Loa (eye worm) hypothetical protein 0.0058 0.1428 0.2194
Brugia malayi jmjC domain containing protein 0.0112 0.5949 1
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0044 0.0186 0.0318
Loa Loa (eye worm) jmjC domain-containing protein 0.007 0.2443 0.3987
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0111 0.5847 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 300 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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