Detailed information for compound 110218

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 356.417 | Formula: C14H16N2O5S2
  • H donors: 1 H acceptors: 4 LogP: 1.9 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)S(=O)(=O)NN(S(=O)(=O)c1ccccc1)C
  • InChi: 1S/C14H16N2O5S2/c1-16(23(19,20)14-6-4-3-5-7-14)15-22(17,18)13-10-8-12(21-2)9-11-13/h3-11,15H,1-2H3
  • InChiKey: DQMHBTQAVBVYFB-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
Loa Loa (eye worm) AUR protein kinase 0.1374 1 1
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.1374 1 1
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0583 0.413 0.356
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0071 0.0329 0.0329
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.1374 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0199 0.0199
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.0329 0.0329
Giardia lamblia Aurora kinase 0.1374 1 1
Trichomonas vaginalis AGC family protein kinase 0.1374 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0583 0.413 0.356
Entamoeba histolytica protein kinase, putative 0.1374 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0583 0.413 0.356
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0583 0.413 0.356
Trichomonas vaginalis conserved hypothetical protein 0.0583 0.413 0.356
Trichomonas vaginalis conserved hypothetical protein 0.0583 0.413 0.356
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0069 0.0312 0.0312
Mycobacterium leprae Conserved hypothetical protein 0.0027 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0583 0.413 0.356
Brugia malayi serine/threonine kinase 12 0.1374 1 1
Trypanosoma cruzi aurora B kinase, putative 0.1374 1 1
Echinococcus granulosus aurora kinase A 0.1374 1 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0071 0.0329 0.0329
Trichomonas vaginalis AGC family protein kinase 0.1374 1 1
Trichomonas vaginalis AGC family protein kinase 0.1374 1 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0069 0.0312 0.0312
Trichomonas vaginalis conserved hypothetical protein 0.0583 0.413 0.356
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0199 0.0199
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.1374 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0583 0.413 0.356
Loa Loa (eye worm) AUR protein kinase 0.1374 1 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0069 0.0312 0.0312
Plasmodium vivax serine/threonine protein kinase 6, putative 0.1374 1 0.5
Echinococcus granulosus lysine specific demethylase 5A 0.0069 0.0312 0.0312
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.0199 0.0199
Loa Loa (eye worm) jmjC domain-containing protein 0.0069 0.0312 0.0312
Trichomonas vaginalis conserved hypothetical protein 0.0583 0.413 0.356
Trichomonas vaginalis conserved hypothetical protein 0.0583 0.413 0.356
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0199 0.0199
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0199 0.0199
Schistosoma mansoni serine/threonine protein kinase 0.1374 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0199 0.0199
Brugia malayi jmjC domain containing protein 0.0069 0.0312 0.0312
Toxoplasma gondii aurora kinase 0.1374 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0199 0.0199
Brugia malayi serine/threonine-protein kinase 6 0.1374 1 1
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.1374 1 1
Schistosoma mansoni protein kinase 0.1374 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0583 0.413 0.356
Trichomonas vaginalis conserved hypothetical protein 0.0437 0.3049 0.2375
Trichomonas vaginalis conserved hypothetical protein 0.0583 0.413 0.356
Trichomonas vaginalis AGC family protein kinase 0.1374 1 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0069 0.0312 0.0312
Mycobacterium leprae putative cytochrome p450 0.0027 0 0.5
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0583 0.413 0.356
Toxoplasma gondii aldehyde dehydrogenase 0.0071 0.0329 0.0329
Echinococcus granulosus serine:threonine protein kinase 12 B 0.1374 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0583 0.413 0.356
Loa Loa (eye worm) AUR protein kinase 0.1374 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.0329 0.0329
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.0329 1
Schistosoma mansoni jumonji domain containing protein 0.0069 0.0312 0.0312
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0071 0.0329 0.0329
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.0329 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.0199 0.0199
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0199 0.0199
Plasmodium falciparum serine/threonine protein kinase, putative 0.1374 1 0.5
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0069 0.0312 0.0312
Echinococcus multilocularis aurora kinase A 0.1374 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0583 0.413 0.356
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0071 0.0329 1
Entamoeba histolytica protein kinase , putative 0.1374 1 1
Trypanosoma brucei aurora B kinase 0.1374 1 1
Leishmania major protein kinase, putative 0.1374 1 1
Entamoeba histolytica protein kinase domain containing protein 0.1374 1 1
Brugia malayi jmjC domain containing protein 0.0069 0.0312 0.0312
Entamoeba histolytica protein kinase, putative 0.1374 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.0329 1

Activities

Activity type Activity value Assay description Source Reference
Dose (functional) = 50 mg kg-1 Antitumor activity against B16 melanoma cells in mice. Activity is expressed as optimal effective dose. ChEMBL. 3669023
Dose (functional) = 50 mg kg-1 Antitumor activity against L1210 leukemia cells in mice, activity is expressed as optimal effective dose. ChEMBL. 3669023
Dose (functional) = 50 mg kg-1 Antitumor activity against B16 melanoma cells in mice. Activity is expressed as optimal effective dose. ChEMBL. 3669023
Dose (functional) = 50 mg kg-1 Antitumor activity against L1210 leukemia cells in mice, activity is expressed as optimal effective dose. ChEMBL. 3669023
T/C (functional) = 136 % Antitumor activity against L1210 leukemia cells in mice (activity expressed as average survival time of treated/control animals x 100) ChEMBL. 3669023
T/C (functional) = 136 % Antitumor activity against L1210 leukemia cells in mice (activity expressed as average survival time of treated/control animals x 100) ChEMBL. 3669023
T/C (functional) = 191 % Antitumor activity against B16 melanoma cells in mice, activity is expressed as average survival time of treated/control animals x 100. ChEMBL. 3669023
Weight change (functional) = -5.9 % Antitumor activity against mouse B16 melanoma cells, calculated as average change in body weight from onset to termination of therapy ChEMBL. 3669023
Weight change (functional) = 4.5 % Antitumor activity against L1210 leukemia cells in mice calculated as average change in body weight from onset to termination of therapy ChEMBL. 3669023
Weight change (functional) = 4.5 % Antitumor activity against L1210 leukemia cells in mice calculated as average change in body weight from onset to termination of therapy ChEMBL. 3669023

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

1 literature reference was collected for this gene.

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