Detailed information for compound 182735

Basic information

Technical information
  • TDR Targets ID: 182735
  • Name: 4-hydroxy-7-[2-[3-[2-(2-naphthalen-1-ylethoxy )ethylsulfonyl]propylamino]ethyl]-3H-1,3-benz othiazol-2-one
  • MW: 514.657 | Formula: C26H30N2O5S2
  • H donors: 3 H acceptors: 5 LogP: 4.62 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: Oc1sc2c(n1)c(O)ccc2CCNCCCS(=O)(=O)CCOCCc1cccc2c1cccc2
  • InChi: 1S/C26H30N2O5S2/c29-23-10-9-21(25-24(23)28-26(30)34-25)11-14-27-13-4-17-35(31,32)18-16-33-15-12-20-7-3-6-19-5-1-2-8-22(19)20/h1-3,5-10,27,29H,4,11-18H2,(H,28,30)
  • InChiKey: AAZOUMYVCNRDMB-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 4-hydroxy-7-[2-[3-[2-[2-(1-naphthyl)ethoxy]ethylsulfonyl]propylamino]ethyl]-3H-1,3-benzothiazol-2-one
  • 4-hydroxy-7-[2-[3-[2-[2-(1-naphthalenyl)ethoxy]ethylsulfonyl]propylamino]ethyl]-3H-1,3-benzothiazol-2-one

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
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0228 0.1657 1
Loa Loa (eye worm) hypothetical protein 0.0134 0.0959 0.0959
Plasmodium falciparum perforin-like protein 4 0.0074 0.0516 0.5375
Echinococcus granulosus BC026374 protein S09 family 0.0228 0.1657 0.1657
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0228 0.1657 0.1657
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0801 0.5932 0.5932
Loa Loa (eye worm) hypothetical protein 0.0134 0.0959 0.0959
Plasmodium falciparum perforin-like protein 3 0.0074 0.0516 0.5375
Brugia malayi Carboxylesterase family protein 0.0228 0.1657 0.1657
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0228 0.1657 0.1657
Echinococcus granulosus acetylcholinesterase 0.1347 1 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0228 0.1657 0.1657
Loa Loa (eye worm) hypothetical protein 0.1347 1 1
Schistosoma mansoni gliotactin 0.0228 0.1657 0.1657
Plasmodium vivax perforin-like protein 2 0.0074 0.0516 0.5375
Echinococcus granulosus RUN 0.0134 0.0959 0.0959
Brugia malayi Carboxylesterase family protein 0.0228 0.1657 0.1657
Entamoeba histolytica P-glycoprotein-5 0.0005 0 0.5
Entamoeba histolytica P-glycoprotein-1 0.0005 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.1347 1 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0228 0.1657 1
Schistosoma mansoni rab6-interacting 0.0134 0.0959 0.0959
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0228 0.1657 1
Loa Loa (eye worm) hypothetical protein 0.1347 1 1
Loa Loa (eye worm) hypothetical protein 0.0228 0.1657 0.1657
Plasmodium vivax perforin-like protein 3 0.0074 0.0516 0.5375
Entamoeba histolytica P-glycoprotein 5, putative 0.0005 0 0.5
Brugia malayi hypothetical protein 0.0134 0.0959 0.0959
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0228 0.1657 0.1657
Plasmodium vivax perforin-like protein 4 0.0074 0.0516 0.5375
Onchocerca volvulus 0.0228 0.1657 1
Loa Loa (eye worm) hypothetical protein 0.0228 0.1657 0.1657
Schistosoma mansoni rab6-interacting 0.0134 0.0959 0.0959
Schistosoma mansoni acetylcholinesterase 0.0228 0.1657 0.1657
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0801 0.5932 0.5932
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1347 1 1
Echinococcus granulosus macrophage expressed protein 0.0673 0.4977 0.4977
Echinococcus multilocularis Polycystic kidney disease protein 0.0134 0.0959 0.0959
Plasmodium vivax multidomain scavenger receptor, putative 0.0134 0.0959 1
Brugia malayi hypothetical protein 0.0228 0.1657 0.1657
Brugia malayi hypothetical protein 0.0134 0.0959 0.0959
Loa Loa (eye worm) hypothetical protein 0.0228 0.1657 0.1657
Loa Loa (eye worm) carboxylesterase 0.0228 0.1657 0.1657
Echinococcus granulosus lipoxygenase domain containing protein 0.0134 0.0959 0.0959
Mycobacterium tuberculosis Carboxylesterase LipT 0.0228 0.1657 1
Echinococcus multilocularis lipoxygenase domain containing protein 0.0134 0.0959 0.0959
Echinococcus granulosus lipoxygenase domain containing protein 0.0134 0.0959 0.0959
Loa Loa (eye worm) doublecortin family protein 0.0134 0.0959 0.0959
Echinococcus multilocularis para nitrobenzyl esterase 0.0228 0.1657 0.1657
Schistosoma mansoni BC026374 protein (S09 family) 0.0228 0.1657 0.1657
Echinococcus granulosus Polycystic kidney disease protein 0.0134 0.0959 0.0959
Entamoeba histolytica P-glycoprotein-2 0.0005 0 0.5
Schistosoma mansoni lipoxygenase 0.0801 0.5932 0.5932
Loa Loa (eye worm) hypothetical protein 0.0228 0.1657 0.1657
Plasmodium falciparum perforin-like protein 1 0.0074 0.0516 0.5375
Schistosoma mansoni loxhd1 0.0134 0.0959 0.0959
Leishmania major p-glycoprotein 0.0005 0 0.5
Brugia malayi Carboxylesterase family protein 0.0228 0.1657 0.1657
Loa Loa (eye worm) hypothetical protein 0.0228 0.1657 0.1657
Brugia malayi Doublecortin family protein 0.0134 0.0959 0.0959
Echinococcus granulosus para nitrobenzyl esterase 0.0228 0.1657 0.1657
Echinococcus granulosus carboxylesterase 5A 0.1347 1 1
Onchocerca volvulus 0.0228 0.1657 1
Plasmodium vivax perforin-like protein 5 0.0074 0.0516 0.5375
Echinococcus multilocularis lipoxygenase domain containing protein 0.0134 0.0959 0.0959
Onchocerca volvulus 0.0228 0.1657 1
Onchocerca volvulus 0.0228 0.1657 1
Entamoeba histolytica P-glycoprotein-2 0.0005 0 0.5
Loa Loa (eye worm) carboxylesterase 0.1347 1 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0228 0.1657 0.1657
Onchocerca volvulus 0.0134 0.0959 0.5788
Loa Loa (eye worm) carboxylesterase 0.0228 0.1657 0.1657
Echinococcus multilocularis acetylcholinesterase 0.1347 1 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0228 0.1657 0.1657
Onchocerca volvulus 0.0228 0.1657 1
Loa Loa (eye worm) hypothetical protein 0.0228 0.1657 0.1657
Plasmodium falciparum perforin-like protein 5 0.0074 0.0516 0.5375
Toxoplasma gondii MAC/Perforin domain-containing protein 0.0074 0.0516 1
Brugia malayi Carboxylesterase family protein 0.1347 1 1
Echinococcus granulosus acetylcholinesterase 0.1347 1 1
Echinococcus multilocularis macrophage expressed protein 0.0673 0.4977 0.4977
Loa Loa (eye worm) acetylcholinesterase 1 0.1347 1 1
Echinococcus multilocularis carboxylesterase 5A 0.1347 1 1
Plasmodium falciparum perforin-like protein 2 0.0074 0.0516 0.5375
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0228 0.1657 0.1657
Plasmodium vivax perforin-like protein 1 0.0074 0.0516 0.5375
Schistosoma mansoni hypothetical protein 0.0134 0.0959 0.0959
Leishmania major ATP-binding cassette protein subfamily B, member 2, putative 0.0005 0 0.5
Entamoeba histolytica P-glycoprotein-2, putative 0.0005 0 0.5
Mycobacterium ulcerans carboxylesterase, LipT 0.0228 0.1657 0.5
Entamoeba histolytica P-glyco protein 6, putative 0.0005 0 0.5
Echinococcus multilocularis neuroligin 0.0228 0.1657 0.1657
Echinococcus granulosus neuroligin 0.0228 0.1657 0.1657
Schistosoma mansoni lipoxygenase 0.056 0.4135 0.4135
Echinococcus multilocularis RUN 0.0134 0.0959 0.0959
Plasmodium falciparum LCCL domain-containing protein 0.0134 0.0959 1
Onchocerca volvulus 0.0134 0.0959 0.5788
Schistosoma mansoni polycystin 1-related 0.0134 0.0959 0.0959
Toxoplasma gondii perforin-like protein PLP1 0.0074 0.0516 1
Loa Loa (eye worm) hypothetical protein 0.0228 0.1657 0.1657
Chlamydia trachomatis hypothetical protein 0.0074 0.0516 1
Schistosoma mansoni hypothetical protein 0.0673 0.4977 0.4977
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0228 0.1657 1
Brugia malayi Carboxylesterase family protein 0.0228 0.1657 0.1657

Activities

Activity type Activity value Assay description Source Reference
Beta2 duration (functional) > 180 min In vitro beta2 duration was determined using electrically stimulated guinea-pig isolated trachea superfusion system ChEMBL. 12852752
Beta2 duration (functional) > 180 min In vitro beta2 duration was determined using electrically stimulated guinea-pig isolated trachea superfusion system ChEMBL. 12852752
Intrinsic activity (functional) = 0.55 Intrinsic agonist activity was determined in rings of guinea-pig isolated trachea ChEMBL. 12852752
logD (ADMET) = 2.54 Partition coefficient (logD7.4) ChEMBL. 12852752
pKa > 8 Ionization constant (pKa) ChEMBL. 12852752
p[A]50 (functional) = 7.73 Beta2-adrenoceptor potency was determined in rings of guinea-pig isolated trachea ChEMBL. 12852752

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

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.