Detailed information for compound 31805

Basic information

Technical information
  • TDR Targets ID: 31805
  • Name: 2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl ]-2-bromophenoxy]-3-phenylpropanoic acid
  • MW: 619.567 | Formula: C36H27BrO3S
  • H donors: 1 H acceptors: 2 LogP: 10.4 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(Oc1ccc(cc1Br)c1ccc(cc1)c1c(Cc2ccccc2)sc2c1cccc2)Cc1ccccc1
  • InChi: 1S/C36H27BrO3S/c37-30-23-28(19-20-31(30)40-32(36(38)39)21-24-9-3-1-4-10-24)26-15-17-27(18-16-26)35-29-13-7-8-14-33(29)41-34(35)22-25-11-5-2-6-12-25/h1-20,23,32H,21-22H2,(H,38,39)
  • InChiKey: AEICCHBFXCKZBF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[4-[4-(2-benzylbenzothiophen-3-yl)phenyl]-2-bromo-phenoxy]-3-phenyl-propanoic acid
  • 2-[4-[4-(2-benzyl-3-benzothiophenyl)phenyl]-2-bromophenoxy]-3-phenylpropanoic acid
  • 2-[2-bromo-4-[4-[2-(phenylmethyl)-1-benzothiophen-3-yl]phenyl]phenoxy]-3-phenyl-propanoic acid
  • 2-[4-[4-(2-benzylbenzothiophen-3-yl)phenyl]-2-bromo-phenoxy]-3-phenyl-propionic acid
  • 2-[2-bromo-4-[4-[2-(phenylmethyl)-1-benzothiophen-3-yl]phenyl]phenoxy]-3-phenylpropanoic acid
  • 2-[2-bromo-4-[4-[2-(phenylmethyl)benzothiophen-3-yl]phenyl]phenoxy]-3-phenyl-propanoic acid
  • 2-[2-bromo-4-[4-[2-(phenylmethyl)-3-benzothiophenyl]phenyl]phenoxy]-3-phenylpropanoic acid
  • 2-[4-[4-[2-(benzyl)benzothiophen-3-yl]phenyl]-2-bromo-phenoxy]-3-phenyl-propionic acid

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
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0423 0.0604 0.0604
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.3518 1 1
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.1161 0.2844 0.9457
Trypanosoma brucei calpain-like protein, putative 0.1207 0.2985 1
Echinococcus granulosus cathepsin b 0.3518 1 1
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.0705 0.1461 0.4135
Brugia malayi calpain family protein 1 0.3228 0.9121 0.9086
Schistosoma mansoni protein farnesyltransferase alpha subunit 0.272 0.7579 0.7579
Loa Loa (eye worm) cathepsin B 0.1161 0.2844 0.2557
Toxoplasma gondii cathepsin B 0.1161 0.2844 0.4866
Schistosoma mansoni calpain (C02 family) 0.1207 0.2985 0.2985
Echinococcus granulosus geranylgeranyl transferase type 2 subunit alpha 0.0705 0.1461 0.0912
Loa Loa (eye worm) hypothetical protein 0.272 0.7579 0.7482
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0423 0.0604 0.0227
Trypanosoma cruzi kinesin, putative 0.0856 0.1919 0.1594
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.272 0.7579 0.7482
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.3518 1 1
Giardia lamblia Cathepsin B precursor 0.1161 0.2844 0.2261
Giardia lamblia Cathepsin B precursor 0.1161 0.2844 0.2261
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.3395 0.9628 0.9628
Echinococcus multilocularis hypothetical protein 0.1207 0.2985 0.2534
Schistosoma mansoni hypothetical protein 0.0351 0.0386 0.0386
Echinococcus multilocularis cathepsin b 0.3518 1 1
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.0705 0.1461 0.4135
Trypanosoma brucei calpain-like protein, putative 0.1207 0.2985 1
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.1207 0.2985 1
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.0705 0.1461 0.1118
Loa Loa (eye worm) calpain family protein 1 0.2372 0.6522 0.6382
Leishmania major calpain, putative,cysteine peptidase, Clan CA, family C2, putative 0.1207 0.2985 1
Echinococcus granulosus calpain A 0.3396 0.963 0.9606
Echinococcus multilocularis calpain 0.1207 0.2985 0.2534
Toxoplasma gondii hypothetical protein 0.0705 0.1461 0.2128
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) 0.1233 0.3063 0.3063
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.3395 0.9628 0.9628
Echinococcus multilocularis protein farnesyltransferase alpha subunit 0.272 0.7579 0.7423
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.1207 0.2985 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.1161 0.2844 0.2557
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.1207 0.2985 0.2704
Loa Loa (eye worm) hypothetical protein 0.3518 1 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.3518 1 1
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.1207 0.2985 0.2704
Brugia malayi calpain 7 0.1207 0.2985 0.2704
Schistosoma mansoni Mername-AA248 (C02 family) 0.1207 0.2985 0.2985
Echinococcus granulosus protein prenyltransferase alpha subunit 0.0705 0.1461 0.0912
Trypanosoma brucei cysteine peptidase C (CPC) 0.1161 0.2844 0.9457
Trypanosoma cruzi calpain cysteine peptidase, putative 0.1207 0.2985 0.2704
Giardia lamblia Rab geranylgeranyltransferase 0.272 0.7579 1
Plasmodium vivax calpain, putative 0.1207 0.2985 0.2492
Trypanosoma brucei protein farnesyltransferase alpha subunit, putative 0.0705 0.1461 0.4135
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.3395 0.9628 0.9604
Onchocerca volvulus 0.2021 0.5455 1
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.3395 0.9628 0.9604
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative 0.272 0.7579 1
Toxoplasma gondii hypothetical protein 0.2015 0.5437 1
Echinococcus granulosus calpain 5 0.1207 0.2985 0.2534
Echinococcus granulosus protein farnesyltransferase alpha subunit 0.272 0.7579 0.7423
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0705 0.1461 0.1118
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.272 0.7579 1
Brugia malayi calpain family protein 1 0.3228 0.9121 0.9086
Loa Loa (eye worm) hypothetical protein 0.2021 0.5455 0.5273
Entamoeba histolytica calpain large subunit domain III containing protein 0.0856 0.1919 0.2131
Schistosoma mansoni calpain-7 (C02 family) 0.1207 0.2985 0.2985
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.1207 0.2985 0.2704
Trypanosoma cruzi Protein prenyltransferase alpha subunit repeat, putative 0.0705 0.1461 0.1118
Entamoeba histolytica protein kinase, putative 0.0856 0.1919 0.2131
Echinococcus multilocularis calpain family protein 1, d 0.2372 0.6522 0.6298
Loa Loa (eye worm) calpain family protein 1 0.3228 0.9121 0.9086
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0705 0.1461 0.1118
Echinococcus multilocularis geranylgeranyl transferase type 2 subunit alpha 0.0705 0.1461 0.0912
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.1207 0.2985 0.2704
Echinococcus multilocularis protein prenyltransferase alpha subunit 0.0705 0.1461 0.0912
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.3518 1 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.2015 0.5437 0.7023
Schistosoma mansoni calpain C (C02 family) 0.1207 0.2985 0.2985
Trypanosoma cruzi hypothetical protein, conserved 0.0705 0.1461 0.1118
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.1207 0.2985 1
Leishmania major kinesin, putative 0.0856 0.1919 0.5897
Brugia malayi calpain 5 0.0856 0.1919 0.1594
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.1207 0.2985 1
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.3228 0.9121 0.9121
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0705 0.1461 0.1494
Loa Loa (eye worm) hypothetical protein 0.3228 0.9121 0.9086
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.272 0.7579 0.7482
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.1207 0.2985 0.2704
Trypanosoma cruzi hypothetical protein, conserved 0.0705 0.1461 0.1118
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0423 0.0604 0.0227
Plasmodium falciparum geranylgeranyl transferase type-2 subunit alpha, putative 0.0705 0.1461 0.1494
Trypanosoma cruzi kinesin, putative 0.0856 0.1919 0.1594
Echinococcus multilocularis calpain 5 0.1207 0.2985 0.2534
Loa Loa (eye worm) hypothetical protein 0.2877 0.8054 0.7976
Schistosoma mansoni calpain-2 (C02 family) 0.0351 0.0386 0.0386
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.1207 0.2985 0.2704
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.3518 1 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.272 0.7579 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.272 0.7579 1
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.1207 0.2985 0.2704
Trypanosoma brucei kinesin, putative 0.0856 0.1919 0.5897
Echinococcus multilocularis cathepsin b 0.3518 1 1
Loa Loa (eye worm) calpain 0.1207 0.2985 0.2704
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0705 0.1461 0.1461
Trypanosoma brucei hypothetical protein, conserved 0.0705 0.1461 0.4135
Trypanosoma brucei calpain-like protein, putative 0.1207 0.2985 1
Plasmodium vivax prenyltransferase alpha subunit, putative 0.272 0.7579 1
Trypanosoma brucei calpain-like protein, putative 0.1207 0.2985 1
Echinococcus granulosus cathepsin b 0.3518 1 1
Giardia lamblia Cathepsin B precursor 0.1161 0.2844 0.2261
Echinococcus granulosus calpain A 0.1207 0.2985 0.2534
Echinococcus multilocularis calpain A 0.3396 0.963 0.9606
Echinococcus granulosus calpain 0.1207 0.2985 0.2534
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.1161 0.2844 0.2844
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.1161 0.2844 0.3417
Schistosoma mansoni calpain-7 (C02 family) 0.1207 0.2985 0.2985
Loa Loa (eye worm) hypothetical protein 0.2372 0.6522 0.6382
Trypanosoma brucei antigen, putative 0.1207 0.2985 1
Entamoeba histolytica Rab geranylgeranyltransferase alpha subunit, putative 0.0705 0.1461 0.1494
Echinococcus multilocularis calpain 7 (C02 family) 0.1207 0.2985 0.2534
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.0705 0.1461 0.1118
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.1207 0.2985 0.2704
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.1207 0.2985 0.2704
Leishmania major protein farnesyltransferase alpha subunit, putative 0.0705 0.1461 0.4135
Echinococcus granulosus calpain 7 C02 family 0.1207 0.2985 0.2534
Loa Loa (eye worm) calpain 5 0.0856 0.1919 0.1594
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.272 0.7579 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.058 uM In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B) ChEMBL. 10753467

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.

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