Detailed information for compound 1551413

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 460.427 | Formula: C18H19F3N4O5S
  • H donors: 1 H acceptors: 6 LogP: 1.71 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1nc(ccc1C(=O)N1CCC1(C)C(=O)NS(=O)(=O)c1c(C)noc1C)C(F)(F)F
  • InChi: 1S/C18H19F3N4O5S/c1-9-12(5-6-13(22-9)18(19,20)21)15(26)25-8-7-17(25,4)16(27)24-31(28,29)14-10(2)23-30-11(14)3/h5-6H,7-8H2,1-4H3,(H,24,27)
  • InChiKey: AGTOPJGVEOHHFA-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
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) acetylcholinesterase 1 0.0283 1 1
Loa Loa (eye worm) carboxylesterase 0.0048 0.1391 0.1391
Echinococcus multilocularis acetylcholinesterase 0.0283 1 1
Echinococcus multilocularis acetylcholinesterase 0.0283 1 1
Loa Loa (eye worm) carboxylesterase 0.0283 1 1
Brugia malayi Carboxylesterase family protein 0.0048 0.1391 0.1391
Onchocerca volvulus 0.0048 0.1391 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0048 0.1391 0.5
Loa Loa (eye worm) hypothetical protein 0.0283 1 1
Onchocerca volvulus 0.0048 0.1391 0.5
Brugia malayi MH2 domain containing protein 0.0144 0.4911 0.4911
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0283 1 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.1391 0.1391
Loa Loa (eye worm) hypothetical protein 0.0283 1 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0048 0.1391 0.1391
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0048 0.1391 0.1391
Brugia malayi hypothetical protein 0.0048 0.1391 0.1391
Loa Loa (eye worm) hypothetical protein 0.0048 0.1391 0.1391
Echinococcus granulosus carboxylesterase 5A 0.0283 1 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0048 0.1391 0.5
Schistosoma mansoni acetylcholinesterase 0.0048 0.1391 0.1391
Brugia malayi Carboxylesterase family protein 0.0048 0.1391 0.1391
Loa Loa (eye worm) hypothetical protein 0.0048 0.1391 0.1391
Echinococcus granulosus BC026374 protein S09 family 0.0048 0.1391 0.1391
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0048 0.1391 0.1391
Loa Loa (eye worm) carboxylesterase 0.0048 0.1391 0.1391
Brugia malayi Carboxylesterase family protein 0.0048 0.1391 0.1391
Loa Loa (eye worm) hypothetical protein 0.0048 0.1391 0.1391
Echinococcus granulosus acetylcholinesterase 0.0283 1 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0048 0.1391 0.1391
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0048 0.1391 0.1391
Brugia malayi Carboxylesterase family protein 0.0283 1 1
Echinococcus granulosus neuroligin 0.0048 0.1391 0.1391
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0048 0.1391 0.5
Onchocerca volvulus 0.0048 0.1391 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.4911 0.4911
Loa Loa (eye worm) hypothetical protein 0.0048 0.1391 0.1391
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0048 0.1391 0.1391
Loa Loa (eye worm) hypothetical protein 0.0048 0.1391 0.1391
Onchocerca volvulus 0.0048 0.1391 0.5
Echinococcus multilocularis BC026374 protein (S09 family) 0.0048 0.1391 0.1391
Schistosoma mansoni gliotactin 0.0048 0.1391 0.1391
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0048 0.1391 0.5
Echinococcus multilocularis para nitrobenzyl esterase 0.0048 0.1391 0.1391
Echinococcus multilocularis neuroligin 0.0048 0.1391 0.1391
Echinococcus granulosus acetylcholinesterase 0.0283 1 1
Brugia malayi Carboxylesterase family protein 0.0048 0.1391 0.1391
Echinococcus multilocularis carboxylesterase 5A 0.0283 1 1
Onchocerca volvulus 0.0048 0.1391 0.5
Schistosoma mansoni neuroligin 3 (S09 family) 0.0048 0.1391 0.1391
Echinococcus granulosus para nitrobenzyl esterase 0.0048 0.1391 0.1391
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.4911 0.4911
Mycobacterium tuberculosis Carboxylesterase LipT 0.0048 0.1391 0.5
Mycobacterium ulcerans carboxylesterase, LipT 0.0048 0.1391 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.1391 0.1391

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference

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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