Detailed information for compound 1682829

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 395.475 | Formula: C21H21N3O3S
  • H donors: 1 H acceptors: 4 LogP: 3.13 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc2c1nccc2
  • InChi: 1S/C21H21N3O3S/c1-15-9-11-17(12-10-15)23-21(25)18-7-4-14-24(18)28(26,27)19-8-2-5-16-6-3-13-22-20(16)19/h2-3,5-6,8-13,18H,4,7,14H2,1H3,(H,23,25)/t18-/m0/s1
  • InChiKey: CNOVJBMVNOQPHD-SFHVURJKSA-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
Brugia malayi hypothetical protein 0.0035 0.1162 0.1162
Brugia malayi Carboxylesterase family protein 0.0122 0.8186 0.8186
Onchocerca volvulus 0.0021 0 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.1162 0.142
Loa Loa (eye worm) transcription factor SMAD2 0.0144 1 1
Entamoeba histolytica hypothetical protein 0.0035 0.1162 0.5
Loa Loa (eye worm) carboxylesterase 0.0122 0.8186 0.8186
Loa Loa (eye worm) hypothetical protein 0.0122 0.8186 0.8186
Brugia malayi Carboxylesterase family protein 0.0122 0.8186 0.8186
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0021 0 0.5
Echinococcus granulosus acetylcholinesterase 0.0122 0.8186 1
Entamoeba histolytica hypothetical protein 0.0035 0.1162 0.5
Mycobacterium ulcerans carboxylesterase, LipT 0.0021 0 0.5
Onchocerca volvulus 0.0021 0 0.5
Entamoeba histolytica hypothetical protein 0.0035 0.1162 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.1162 0.142
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0021 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0122 0.8186 0.8186
Mycobacterium tuberculosis Carboxylesterase LipT 0.0021 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.0122 0.8186 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.1162 0.142
Trichomonas vaginalis spcc417.12 protein, putative 0.0021 0 0.5
Schistosoma mansoni hypothetical protein 0.0035 0.1162 0.142
Onchocerca volvulus 0.0021 0 0.5
Echinococcus granulosus acetylcholinesterase 0.0122 0.8186 1
Entamoeba histolytica hypothetical protein 0.0035 0.1162 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0122 0.8186 1
Onchocerca volvulus 0.0021 0 0.5
Onchocerca volvulus 0.0021 0 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 1 1
Echinococcus multilocularis carboxylesterase 5A 0.0122 0.8186 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0122 0.8186 0.8186
Echinococcus granulosus carboxylesterase 5A 0.0122 0.8186 1
Echinococcus multilocularis acetylcholinesterase 0.0122 0.8186 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0021 0 0.5

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) = 31.7 uM Cytotoxicity against human Hep2 cells by Cell Titer-Glo assay ChEMBL. 23043370

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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