Detailed information for compound 172874

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 567.658 | Formula: C31H29N5O4S
  • H donors: 2 H acceptors: 4 LogP: 5.38 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].Nc1ccc(cc1)C(=O)N/N=C/c1ccc(cc1)/C=C/c1cn2c([n+]1C)cccc2
  • InChi: 1S/C24H21N5O.C7H8O3S/c1-28-22(17-29-15-3-2-4-23(28)29)14-9-18-5-7-19(8-6-18)16-26-27-24(30)20-10-12-21(25)13-11-20;1-6-2-4-7(5-3-6)11(8,9)10/h2-17H,1H3,(H2-,25,27,30);2-5H,1H3,(H,8,9,10)/b14-9+,26-16+;
  • InChiKey: CENJLYHBUOZUSP-HPUONMHQSA-N  

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 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.0125 0.0087 0.5
Loa Loa (eye worm) hypothetical protein 0.0148 0.0188 0.0101
Trichomonas vaginalis isocitrate dehydrogenase, putative 0.0125 0.0087 0.5
Loa Loa (eye worm) hypothetical protein 0.0148 0.0188 0.0101
Toxoplasma gondii isocitrate dehydrogenase 0.1031 0.4006 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.1031 0.4006 1
Echinococcus multilocularis isocitrate dehydrogenase 0.1031 0.4006 1
Echinococcus granulosus defective proboscis extension response 0.0148 0.0188 0.0256
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.1031 0.4006 1
Onchocerca volvulus Tyrosine kinase homolog 0.2257 0.9313 1
Mycobacterium ulcerans 3-isopropylmalate dehydrogenase 0.0125 0.0087 0.5
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0148 0.0188 0.0468
Schistosoma mansoni cell adhesion molecule 0.0197 0.0397 0.0991
Loa Loa (eye worm) hypothetical protein 0.0197 0.0397 0.0312
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.1031 0.4006 1
Brugia malayi isocitrate dehydrogenase 0.1031 0.4006 0.3953
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.1031 0.4006 0.5
Loa Loa (eye worm) hypothetical protein 0.0235 0.0561 0.0478
Schistosoma mansoni unc-13 (munc13) 0.0125 0.0087 0.0218
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0148 0.0188 0.0468
Echinococcus granulosus roundabout 2 0.0235 0.0561 0.1208
Echinococcus granulosus twitchin 0.0186 0.0351 0.0674
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.1031 0.4006 1
Loa Loa (eye worm) hypothetical protein 0.0148 0.0188 0.0101
Trypanosoma brucei isocitrate dehydrogenase, putative 0.1031 0.4006 0.5
Schistosoma mansoni nephrin 0.0186 0.0351 0.0877
Brugia malayi Immunoglobulin I-set domain containing protein 0.0148 0.0188 0.0101
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.1031 0.4006 1
Schistosoma mansoni vesicular amine transporter 0.0148 0.0188 0.0468
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0197 0.0397 0.079
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.0125 0.0087 0.5
Loa Loa (eye worm) hypothetical protein 0.0235 0.0561 0.0478
Toxoplasma gondii isocitrate dehydrogenase 0.1031 0.4006 0.5
Echinococcus multilocularis roundabout 2 0.0235 0.0561 0.1208
Echinococcus multilocularis neuroglian 0.0186 0.0351 0.0674
Loa Loa (eye worm) hypothetical protein 0.0148 0.0188 0.0101
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.1031 0.4006 1
Echinococcus multilocularis Immunoglobulin 0.0148 0.0188 0.0256
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.1031 0.4006 0.5
Brugia malayi Fibronectin type III domain containing protein 0.0148 0.0188 0.0101
Brugia malayi Isocitrate dehydrogenase 0.1031 0.4006 0.3953
Echinococcus granulosus neuroglian 0.0186 0.0351 0.0674
Loa Loa (eye worm) hypothetical protein 0.0148 0.0188 0.0101
Entamoeba histolytica tartrate dehydrogenase, putative 0.0125 0.0087 0.5
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.1031 0.4006 0.5
Loa Loa (eye worm) isocitrate dehydrogenase 0.1031 0.4006 0.3953
Schistosoma mansoni isocitrate dehydrogenase 0.0125 0.0087 0.0218
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.1031 0.4006 0.5
Schistosoma mansoni Isocitrate dehydrogenase [NAD] subunit gamma mitochondrial 0.0125 0.0087 0.0218
Echinococcus multilocularis Immunoglobulin 0.0148 0.0188 0.0256
Loa Loa (eye worm) TK/KIN16 protein kinase 0.2416 1 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.1031 0.4006 0.5
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0148 0.0188 0.0256
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.1031 0.4006 1
Brugia malayi hypothetical protein 0.0148 0.0188 0.0101
Loa Loa (eye worm) hypothetical protein 0.0148 0.0188 0.0101
Echinococcus granulosus Immunoglobulin 0.0148 0.0188 0.0256
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.1031 0.4006 1

Activities

Activity type Activity value Assay description Source Reference
CD50 (functional) = 6.6 mg kg-1 Trypanocidal Activity at I.C.E. value 0.58 when administered subcutaneously. ChEMBL. 2296025
CD50 (functional) = 6.6 mg kg-1 Trypanocidal Activity at I.C.E. value 0.58 when administered subcutaneously. ChEMBL. 2296025

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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