Detailed information for compound 104892

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 457.97 | Formula: C24H24ClNO4S
  • H donors: 2 H acceptors: 4 LogP: 5.15 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCc1cc(CCNS(=O)(=O)c2ccc(cc2)Cl)cc(c1)Cc1ccccc1
  • InChi: 1S/C24H24ClNO4S/c25-22-7-9-23(10-8-22)31(29,30)26-13-12-20-15-19(6-11-24(27)28)16-21(17-20)14-18-4-2-1-3-5-18/h1-5,7-10,15-17,26H,6,11-14H2,(H,27,28)
  • InChiKey: FECZECXLNLXJBP-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
Rattus norvegicus Thromboxane A2 receptor 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
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni opsin-like receptor Thromboxane A2 receptor   341 aa 313 aa 22.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Plasmodium vivax hypothetical protein, conserved 0.0144 0.0811 1
Loa Loa (eye worm) hypothetical protein 0.0306 0.1903 0.3407
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0144 0.0811 1
Leishmania major UDP-galactopyranose mutase 0.0144 0.0811 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0306 0.1903 1
Brugia malayi SWIRM domain containing protein 0.0323 0.2019 0.3723
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0144 0.0811 0.5
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0144 0.0811 1
Chlamydia trachomatis protoporphyrinogen oxidase 0.0144 0.0811 0.5
Loa Loa (eye worm) hypothetical protein 0.0144 0.0811 0.1452
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0306 0.1903 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0144 0.0811 0.5
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0144 0.0811 0.5
Echinococcus multilocularis 0.0144 0.0811 0.4263
Echinococcus multilocularis protoporphyrinogen oxidase 0.0144 0.0811 0.4263
Trypanosoma cruzi UDP-galactopyranose mutase 0.0144 0.0811 0.5
Plasmodium vivax hypothetical protein, conserved 0.0144 0.0811 1
Plasmodium falciparum protoporphyrinogen oxidase 0.0144 0.0811 0.5
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0144 0.0811 0.4263
Onchocerca volvulus CoRest homolog 0.0852 0.5587 1
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0144 0.0811 0.5
Toxoplasma gondii histone lysine-specific demethylase 0.0144 0.0811 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.1506 1 1
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0144 0.0811 0.5
Schistosoma mansoni amine oxidase 0.0144 0.0811 0.4263
Loa Loa (eye worm) hypothetical protein 0.0144 0.0811 0.1452
Loa Loa (eye worm) hypothetical protein 0.0306 0.1903 0.3407
Echinococcus granulosus lysine specific histone demethylase 1A 0.0144 0.0811 0.4263
Schistosoma mansoni amine oxidase 0.0144 0.0811 0.4263
Loa Loa (eye worm) hypothetical protein 0.0828 0.5424 0.9708
Brugia malayi hypothetical protein 0.0144 0.0811 0.1496
Brugia malayi amine oxidase, flavin-containing family protein 0.0162 0.0927 0.171
Loa Loa (eye worm) hypothetical protein 0.0162 0.0927 0.166
Loa Loa (eye worm) hypothetical protein 0.0323 0.2019 0.3614
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0306 0.1903 1
Loa Loa (eye worm) hypothetical protein 0.0852 0.5587 1
Brugia malayi Myb-like DNA-binding domain containing protein 0.0828 0.5424 1
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.1362 0.9025 1
Onchocerca volvulus 0.0323 0.2019 0.3614

Activities

Activity type Activity value Assay description Source Reference
Kd (functional) = 10.8 In vitro Thromboxane A2 (TXA2) receptor antagonism was tested by its ability to inhibit the contraction of rat aorta induced by the stable thromboxane agonist U-46,619 ChEMBL. 9873486
pA2 (functional) = 10.8 In vitro Thromboxane A2 (TXA2) receptor antagonism was tested by its ability to inhibit the contraction of rat aorta induced by the stable thromboxane agonist U-46,619 ChEMBL. 9873486

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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