Detailed information for compound 1235253

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 458.503 | Formula: C23H23FN2O5S
  • H donors: 1 H acceptors: 3 LogP: 3.44 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1OC)CN(C(=O)c1ccc(cc1)NS(=O)(=O)c1ccc(cc1)F)C
  • InChi: 1S/C23H23FN2O5S/c1-26(15-17-5-4-6-21(30-2)22(17)31-3)23(27)16-7-11-19(12-8-16)25-32(28,29)20-13-9-18(24)10-14-20/h4-14,25H,15H2,1-3H3
  • InChiKey: FPRLMEVUSKOQRF-UHFFFAOYSA-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
Echinococcus granulosus neuroligin 0.0117 0.1119 0.1119
Loa Loa (eye worm) hypothetical protein 0.0117 0.1119 0.1119
Brugia malayi Carboxylesterase family protein 0.0117 0.1119 0.1119
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0117 0.1119 0.1119
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0117 0.1119 0.1119
Brugia malayi Carboxylesterase family protein 0.0117 0.1119 0.1119
Onchocerca volvulus 0.0117 0.1119 0.5
Loa Loa (eye worm) carboxylesterase 0.0117 0.1119 0.1119
Schistosoma mansoni acetylcholinesterase 0.0117 0.1119 0.1119
Echinococcus granulosus carboxylesterase 5A 0.0695 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0117 0.1119 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0117 0.1106 0.1106
Echinococcus granulosus BC026374 protein S09 family 0.0117 0.1119 0.1119
Loa Loa (eye worm) hypothetical protein 0.0117 0.1119 0.1119
Loa Loa (eye worm) acetylcholinesterase 1 0.0695 1 1
Echinococcus multilocularis acetylcholinesterase 0.0695 1 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0117 0.1119 0.1119
Brugia malayi Carboxylesterase family protein 0.0117 0.1119 0.1119
Loa Loa (eye worm) carboxylesterase 0.0117 0.1119 0.1119
Trichomonas vaginalis spcc417.12 protein, putative 0.0117 0.1119 0.5
Echinococcus multilocularis para nitrobenzyl esterase 0.0117 0.1119 0.1119
Loa Loa (eye worm) hypothetical protein 0.0695 1 1
Loa Loa (eye worm) hypothetical protein 0.0117 0.1119 0.1119
Loa Loa (eye worm) hypothetical protein 0.0117 0.1119 0.1119
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0117 0.1119 0.5
Loa Loa (eye worm) hypothetical protein 0.0117 0.1119 0.1119
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0117 0.1119 0.1119
Echinococcus granulosus acetylcholinesterase 0.0695 1 1
Echinococcus granulosus para nitrobenzyl esterase 0.0117 0.1119 0.1119
Echinococcus multilocularis neuroligin 0.0117 0.1119 0.1119
Onchocerca volvulus 0.0117 0.1119 0.5
Loa Loa (eye worm) carboxylesterase 0.0695 1 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0117 0.1119 0.5
Echinococcus granulosus microtubule associated protein 2 0.0674 0.9674 0.9674
Loa Loa (eye worm) hypothetical protein 0.0117 0.1119 0.1119
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0695 1 1
Brugia malayi MH2 domain containing protein 0.0117 0.1106 0.1106
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0117 0.1119 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0117 0.1119 0.1119
Onchocerca volvulus 0.0117 0.1119 0.5
Schistosoma mansoni microtubule-associated protein tau 0.0674 0.9674 0.9674
Schistosoma mansoni neuroligin 3 (S09 family) 0.0117 0.1119 0.1119
Loa Loa (eye worm) hypothetical protein 0.0117 0.1119 0.1119
Mycobacterium tuberculosis Carboxylesterase LipT 0.0117 0.1119 0.5
Brugia malayi Carboxylesterase family protein 0.0695 1 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0117 0.1119 0.1119
Echinococcus multilocularis microtubule associated protein 2 0.0674 0.9674 0.9674
Loa Loa (eye worm) hypothetical protein 0.0695 1 1
Brugia malayi Carboxylesterase family protein 0.0117 0.1119 0.1119
Echinococcus granulosus acetylcholinesterase 0.0695 1 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0117 0.1119 0.1119
Onchocerca volvulus 0.0117 0.1119 0.5
Onchocerca volvulus 0.0117 0.1119 0.5
Brugia malayi hypothetical protein 0.0117 0.1119 0.1119
Schistosoma mansoni gliotactin 0.0117 0.1119 0.1119
Loa Loa (eye worm) transcription factor SMAD2 0.0117 0.1106 0.1106
Echinococcus multilocularis acetylcholinesterase 0.0695 1 1
Echinococcus multilocularis carboxylesterase 5A 0.0695 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.1475 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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