Detailed information for compound 212329

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 271.291 | Formula: C14H9NO3S
  • H donors: 0 H acceptors: 4 LogP: 1.38 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1C=C(c2cccnc2)S(=O)(=O)c2c1cccc2
  • InChi: 1S/C14H9NO3S/c16-12-8-14(10-4-3-7-15-9-10)19(17,18)13-6-2-1-5-11(12)13/h1-9H
  • InChiKey: IIVHYCLWXLBWKX-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5) Human herpes virus 5 capsid protein P40 Starlite/ChEMBL References

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
Echinococcus multilocularis thioredoxin glutathione reductase 0.0266 0.2592 1
Treponema pallidum NADH oxidase 0.0092 0 0.5
Trypanosoma cruzi trypanothione reductase, putative 0.0266 0.2592 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0266 0.2592 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0092 0 0.5
Leishmania major trypanothione reductase 0.0266 0.2592 1
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0259 0.2483 1
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0259 0.2483 0.9582
Brugia malayi Thioredoxin reductase 0.0266 0.2592 1
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0259 0.2483 0.9582
Echinococcus granulosus thioredoxin glutathione reductase 0.0266 0.2592 1
Schistosoma mansoni cathepsin D (A01 family) 0.0762 1 1
Loa Loa (eye worm) glutathione reductase 0.0266 0.2592 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0092 0 0.5
Plasmodium falciparum plasmepsin II 0.0259 0.2483 0.9582
Plasmodium vivax glutathione reductase, putative 0.0266 0.2592 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0092 0 0.5
Plasmodium vivax aspartyl proteinase, putative 0.0259 0.2483 0.9582
Plasmodium vivax thioredoxin reductase, putative 0.0266 0.2592 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0092 0 0.5
Brugia malayi glutathione reductase 0.0266 0.2592 1
Giardia lamblia NADH oxidase lateral transfer candidate 0.0092 0 0.5
Plasmodium vivax plasmepsin IV, putative 0.0259 0.2483 0.9582
Plasmodium falciparum plasmepsin IV 0.0259 0.2483 0.9582
Toxoplasma gondii aspartyl protease ASP1 0.0259 0.2483 0.9582
Plasmodium falciparum thioredoxin reductase 0.0266 0.2592 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0092 0 0.5
Toxoplasma gondii thioredoxin reductase 0.0266 0.2592 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0259 0.2483 0.2483
Plasmodium falciparum plasmepsin VI 0.0259 0.2483 0.9582
Plasmodium falciparum plasmepsin I 0.0259 0.2483 0.9582
Loa Loa (eye worm) thioredoxin reductase 0.0266 0.2592 1
Plasmodium falciparum glutathione reductase 0.0266 0.2592 1
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0092 0 0.5
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0259 0.2483 0.9582
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0092 0 0.5
Trypanosoma brucei trypanothione reductase 0.0266 0.2592 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.2 uM Inhibitory activity of the compound against human cytomegalovirus (HCMV) protease was evaluated ChEMBL. 9934494
IC50 (binding) = 0.2 uM Inhibitory activity of the compound against human cytomegalovirus (HCMV) protease was evaluated ChEMBL. 9934494

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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