Detailed information for compound 340670

Basic information

Technical information
  • TDR Targets ID: 340670
  • Name: (4R,5S)-7-bromo-5-(2-bromophenyl)-3,3-dibutyl -1,1-dioxo-4,5-dihydro-2H-benzo[b]thiepin-4-o l
  • MW: 558.366 | Formula: C24H30Br2O3S
  • H donors: 1 H acceptors: 3 LogP: 7.48 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCC1(CCCC)CS(=O)(=O)c2c([C@H]([C@H]1O)c1ccccc1Br)cc(cc2)Br
  • InChi: 1S/C24H30Br2O3S/c1-3-5-13-24(14-6-4-2)16-30(28,29)21-12-11-17(25)15-19(21)22(23(24)27)18-9-7-8-10-20(18)26/h7-12,15,22-23,27H,3-6,13-14,16H2,1-2H3/t22-,23-/m1/s1
  • InChiKey: BOUUNOUIJIJTMF-DHIUTWEWSA-N  

Network

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Synonyms

  • (4R,5S)-7-bromo-5-(2-bromophenyl)-3,3-dibutyl-1,1-diketo-4,5-dihydro-2H-benzo[b]thiepin-4-ol
  • (4R,5S)-7-bromo-5-(2-bromophenyl)-3,3-dibutyl-1,1-dioxo-4,5-dihydro-2H-benzo[f]thiepin-4-ol
  • (4R,5S)-7-bromo-5-(2-bromophenyl)-3,3-dibutyl-1,1-diketo-4,5-dihydro-2H-benzo[f]thiepin-4-ol

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens solute carrier family 10 (sodium/bile acid cotransporter), member 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni sodium-bile acid cotransporter Get druggable targets OG5_128996 All targets in OG5_128996
Echinococcus granulosus sodium bile acid cotransporter Get druggable targets OG5_128996 All targets in OG5_128996
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_128996 All targets in OG5_128996
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128996 All targets in OG5_128996
Echinococcus multilocularis sodium bile acid cotransporter Get druggable targets OG5_128996 All targets in OG5_128996
Echinococcus granulosus sodium bile acid cotransporter Get druggable targets OG5_128996 All targets in OG5_128996
Schistosoma japonicum ko:K03453 bile acid:Na+ symporter, BASS family, putative Get druggable targets OG5_128996 All targets in OG5_128996
Echinococcus multilocularis sodium bile acid cotransporter Get druggable targets OG5_128996 All targets in OG5_128996
Echinococcus granulosus sodium bile acid cotransporter Get druggable targets OG5_128996 All targets in OG5_128996
Echinococcus multilocularis sodium bile acid cotransporter Get druggable targets OG5_128996 All targets in OG5_128996
Onchocerca volvulus Get druggable targets OG5_128996 All targets in OG5_128996
Brugia malayi Sodium Bile acid symporter family protein Get druggable targets OG5_128996 All targets in OG5_128996
Schistosoma japonicum IPR002657,Bile acid:sodium symporter,domain-containing Get druggable targets OG5_128996 All targets in OG5_128996
Schistosoma mansoni sodium-bile acid cotransporter related Get druggable targets OG5_128996 All targets in OG5_128996

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 sodium-bile acid cotransporter 0.0147 0.5402 0.5402
Trypanosoma cruzi beta tubulin, putative 0.0045 0.0702 0.9153
Plasmodium falciparum alpha tubulin 1 0.0046 0.0767 1
Leishmania major alpha tubulin 0.0046 0.0767 1
Leishmania major beta tubulin 0.0045 0.0702 0.9153
Schistosoma mansoni sodium-bile acid cotransporter related 0.0247 1 1
Echinococcus granulosus tubulin beta 1 chain 0.0045 0.0702 0.0702
Trichomonas vaginalis tubulin epsilon chain, putative 0.0046 0.0767 1
Echinococcus granulosus peroxisome assembly protein 26 0.0046 0.0767 0.0767
Schistosoma mansoni tubulin subunit beta 0.0045 0.0702 0.0702
Leishmania major beta tubulin 0.0045 0.0702 0.9153
Leishmania major beta tubulin 0.0045 0.0702 0.9153
Trypanosoma brucei beta tubulin 0.0045 0.0702 0.9153
Loa Loa (eye worm) tubulin alpha-3 chain 0.0029 0.0008 0.0008
Echinococcus multilocularis tubulin alpha 3 chain 0.0046 0.0767 0.0767
Leishmania major beta tubulin 0.0045 0.0702 0.9153
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0029 0.0008 0.0108
Echinococcus granulosus Tubulin alpha 1 chain 0.0046 0.0767 0.0767
Brugia malayi Tubulin alpha chain 0.0046 0.0767 0.0767
Echinococcus multilocularis hypothetical protein 0.0046 0.0767 0.0767
Leishmania major alpha tubulin 0.0046 0.0767 1
Trypanosoma brucei alpha tubulin 0.0046 0.0767 1
Schistosoma mansoni alpha tubulin 0.0046 0.0767 0.0767
Echinococcus multilocularis tubulin alpha chain 0.0046 0.0767 0.0767
Trichomonas vaginalis tubulin, putative 0.0045 0.0702 0.9153
Echinococcus multilocularis tubulin beta 1 chain 0.0045 0.0702 0.0702
Loa Loa (eye worm) tubulin alpha 2 0.0033 0.0185 0.0185
Echinococcus granulosus Tubulin beta 2C chain 0.0045 0.0702 0.0702
Leishmania major beta tubulin 0.0045 0.0702 0.9153
Echinococcus granulosus tubulin alpha chain 0.0046 0.0767 0.0767
Loa Loa (eye worm) alpha-tubulin 0.0046 0.0767 0.0767
Echinococcus multilocularis tubulin alpha 1C chain 0.0046 0.0767 0.0767
Schistosoma mansoni tubulin subunit beta 0.0045 0.0702 0.0702
Entamoeba histolytica tubulin alpha-1 chain 0.0046 0.0767 1
Leishmania major alpha tubulin 0.0046 0.0767 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0045 0.0702 0.0702
Brugia malayi Tubulin alpha-2 chain 0.0046 0.0767 0.0767
Loa Loa (eye worm) hypothetical protein 0.0029 0.0008 0.0008
Trichomonas vaginalis tubulin beta chain, putative 0.0046 0.0767 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0045 0.0702 0.0702
Leishmania major beta tubulin 0.0045 0.0702 0.9153
Loa Loa (eye worm) tubulin alpha chain 0.0046 0.0767 0.0767
Giardia lamblia Beta tubulin 0.0045 0.0702 0.9153
Echinococcus granulosus Tubulin alpha 1 chain 0.0046 0.0767 0.0767
Loa Loa (eye worm) beta-tubulin 0.0045 0.0702 0.0702
Schistosoma mansoni tubulin subunit beta 0.0045 0.0702 0.0702
Leishmania major beta tubulin 0.0045 0.0702 0.9153
Toxoplasma gondii alpha tubulin TUBA1 0.0046 0.0767 1
Schistosoma mansoni tubulin subunit alpha 0.0046 0.0767 0.0767
Leishmania major alpha tubulin 0.0046 0.0767 1
Trypanosoma brucei alpha tubulin 0.0046 0.0767 1
Trypanosoma brucei alpha tubulin 0.0046 0.0767 1
Echinococcus multilocularis tubulin subunit beta 0.0045 0.0702 0.0702
Leishmania major alpha tubulin 0.0046 0.0767 1
Loa Loa (eye worm) tubulin alpha 2 0.0033 0.0185 0.0185
Echinococcus granulosus tubulin alpha chain 0.0046 0.0767 0.0767
Echinococcus multilocularis tubulin alpha chain 0.0046 0.0767 0.0767
Leishmania major alpha tubulin 0.0046 0.0767 1
Giardia lamblia Alpha-tubulin 0.0046 0.0767 1
Loa Loa (eye worm) tubulin alpha chain 0.0046 0.0767 0.0767
Schistosoma mansoni tubulin subunit alpha 0.0046 0.0767 0.0767
Toxoplasma gondii beta-1 tubulin, putative 0.0045 0.0702 0.9153
Echinococcus granulosus Tubulin beta 2C chain 0.0045 0.0702 0.0702
Entamoeba histolytica tubulin alpha chain, putative 0.0046 0.0767 1
Echinococcus multilocularis tubulin alpha 1C chain 0.0046 0.0767 0.0767
Trichomonas vaginalis tubulin beta chain, putative 0.0046 0.0767 1
Brugia malayi Tubulin beta-1 chain 0.0045 0.0702 0.0702
Giardia lamblia Alpha-tubulin 0.0046 0.0767 1
Brugia malayi tubulin alpha chain - mouse 0.0046 0.0767 0.0767
Leishmania major beta tubulin 0.0045 0.0702 0.9153
Loa Loa (eye worm) alpha-tubulin 0.0046 0.0767 0.0767
Plasmodium vivax tubulin alpha chain, putative 0.0046 0.0767 1
Loa Loa (eye worm) tubulin beta-1 chain 0.0045 0.0702 0.0702
Echinococcus granulosus Tubulin beta 2C chain 0.0045 0.0702 0.0702
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0046 0.0767 1
Leishmania major beta tubulin 0.0045 0.0702 0.9153
Echinococcus multilocularis Tubulin beta 2C chain 0.0045 0.0702 0.0702
Schistosoma mansoni tubulin subunit beta 0.0045 0.0702 0.0702
Echinococcus multilocularis tubulin, beta 4A class IVa 0.0045 0.0702 0.0702
Leishmania major beta tubulin 0.0045 0.0702 0.9153
Plasmodium vivax tubulin alpha chain, putative 0.0046 0.0767 1
Leishmania major beta tubulin 0.0045 0.0702 0.9153
Echinococcus granulosus tubulin alpha chain 0.0046 0.0767 0.0767
Loa Loa (eye worm) BEN-1 protein 0.0045 0.0702 0.0702
Echinococcus multilocularis beta tubulin 0.0045 0.0702 0.0702
Echinococcus granulosus Tubulin beta 2C chain 0.0045 0.0702 0.0702
Schistosoma mansoni tubulin subunit beta 0.0045 0.0702 0.0702
Loa Loa (eye worm) alpha-tubulin isotype 2 0.0033 0.0185 0.0185
Trichomonas vaginalis tubulin alpha chain, putative 0.0045 0.0702 0.9153
Plasmodium falciparum alpha tubulin 2 0.0046 0.0767 1
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0033 0.0185 0.2409
Schistosoma mansoni alpha tubulin 0.0046 0.0767 0.0767
Echinococcus granulosus Tubulin alpha 1 chain 0.0046 0.0767 0.0767
Trichomonas vaginalis tubulin beta chain, putative 0.0046 0.0767 1
Echinococcus granulosus tubulin alpha 3 chain 0.0046 0.0767 0.0767
Leishmania major alpha tubulin 0.0046 0.0767 1
Leishmania major beta tubulin 0.0045 0.0702 0.9153
Echinococcus multilocularis sodium bile acid cotransporter 0.0247 1 1
Echinococcus granulosus tubulin subunit beta 0.0045 0.0702 0.0702
Toxoplasma gondii beta tubulin 0.0045 0.0702 0.9153
Echinococcus granulosus tubulin alpha 1C chain 0.0046 0.0767 0.0767
Echinococcus multilocularis tubulin alpha chain 0.0046 0.0767 0.0767
Leishmania major beta tubulin 0.0045 0.0702 0.9153
Echinococcus multilocularis tubulin alpha chain 0.0046 0.0767 0.0767
Echinococcus multilocularis tubulin subunit TubB 0.0046 0.0767 0.0767
Giardia lamblia Beta tubulin 0.0045 0.0702 0.9153
Onchocerca volvulus 0.0247 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0247 1 1
Leishmania major alpha tubulin 0.0046 0.0767 1
Leishmania major beta tubulin 0.0045 0.0702 0.9153
Echinococcus granulosus sodium bile acid cotransporter 0.0247 1 1
Loa Loa (eye worm) BEN-1 protein 0.0045 0.0702 0.0702
Schistosoma mansoni tubulin subunit beta 0.0045 0.0702 0.0702
Trichomonas vaginalis tubulin beta chain, putative 0.0046 0.0767 1
Trypanosoma cruzi alpha tubulin, putative 0.0046 0.0767 1
Leishmania major alpha tubulin 0.0046 0.0767 1
Plasmodium vivax tubulin beta chain, putative 0.0045 0.0702 0.9153
Leishmania major beta tubulin 0.0045 0.0702 0.9153
Echinococcus granulosus tubulin alpha chain 0.0046 0.0767 0.0767
Echinococcus multilocularis Tubulin beta 2C chain 0.0045 0.0702 0.0702
Entamoeba histolytica tubulin family protein 0.0045 0.0702 0.9153
Leishmania major beta tubulin 0.0045 0.0702 0.9153
Giardia lamblia Beta tubulin 0.0045 0.0702 0.9153
Echinococcus granulosus beta tubulin 0.0045 0.0702 0.0702
Echinococcus multilocularis beta tubulin 0.0045 0.0702 0.0702
Loa Loa (eye worm) tubulin beta chain 0.0045 0.0702 0.0702
Toxoplasma gondii beta-tubulin, putative 0.0045 0.0702 0.9153
Echinococcus granulosus Tubulin beta 2C chain 0.0045 0.0702 0.0702
Brugia malayi Tubulin alpha-2 chain 0.0046 0.0767 0.0767
Echinococcus granulosus sodium bile acid cotransporter 0.0247 1 1
Trypanosoma brucei alpha tubulin 0.0046 0.0767 1
Schistosoma mansoni tubulin subunit alpha 0.0046 0.0767 0.0767
Leishmania major alpha tubulin 0.0046 0.0767 1
Echinococcus multilocularis tubulin alpha 3 chain 0.0046 0.0767 0.0767
Echinococcus multilocularis peroxisome assembly protein 26 0.0046 0.0767 0.0767
Echinococcus granulosus beta tubulin 0.0045 0.0702 0.0702
Leishmania major alpha tubulin 0.0046 0.0767 1
Echinococcus granulosus tubulin alpha chain 0.0046 0.0767 0.0767
Trypanosoma brucei beta tubulin 0.0045 0.0702 0.9153
Echinococcus multilocularis Tubulin alpha 1 chain 0.0046 0.0767 0.0767
Echinococcus granulosus tubulin alpha 3 chain 0.0046 0.0767 0.0767
Leishmania major alpha tubulin 0.0046 0.0767 1
Schistosoma mansoni alpha tubulin 0.0046 0.0767 0.0767
Echinococcus multilocularis Tubulin alpha 1 chain 0.0046 0.0767 0.0767
Echinococcus multilocularis sodium bile acid cotransporter 0.0247 1 1
Leishmania major beta tubulin 0.0045 0.0702 0.9153
Entamoeba histolytica tubulin family protein 0.0045 0.0702 0.9153
Plasmodium falciparum tubulin beta chain 0.0045 0.0702 0.9153
Loa Loa (eye worm) tubulin alpha-2 chain 0.0046 0.0767 0.0767
Trichomonas vaginalis tubulin epsilon chain, putative 0.0046 0.0767 1
Trypanosoma brucei beta tubulin 0.0045 0.0702 0.9153
Brugia malayi tubulin alpha-2 chain 0.0046 0.0767 0.0767
Brugia malayi alpha-tubulin 0.0046 0.0767 0.0767
Echinococcus multilocularis sodium bile acid cotransporter 0.0247 1 1
Trichomonas vaginalis tubulin beta chain, putative 0.0046 0.0767 1
Echinococcus multilocularis Tubulin alpha 1 chain 0.0046 0.0767 0.0767
Trichomonas vaginalis tubulin beta chain, putative 0.0045 0.0702 0.9153
Echinococcus multilocularis tubulin alpha chain 0.0046 0.0767 0.0767
Echinococcus granulosus tubulin alpha 1C chain 0.0046 0.0767 0.0767
Loa Loa (eye worm) tubulin beta-4 chain 0.0045 0.0702 0.0702
Loa Loa (eye worm) hypothetical protein 0.0033 0.0185 0.0185
Trichomonas vaginalis tubulin epsilon chain, putative 0.0045 0.0702 0.9153
Echinococcus granulosus alpha tubulin 0.0046 0.0767 0.0767
Echinococcus granulosus sodium bile acid cotransporter 0.0247 1 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0045 0.0702 0.9153
Leishmania major beta tubulin 0.0045 0.0702 0.9153
Toxoplasma gondii alpha-tubulin I, putative 0.0046 0.0767 1
Trichomonas vaginalis tubulin gamma chain, putative 0.0045 0.0702 0.9153
Echinococcus granulosus tubulin subunit TubB 0.0046 0.0767 0.0767
Loa Loa (eye worm) tubulin beta-2A chain 0.0045 0.0702 0.0702
Echinococcus granulosus tubulin beta 4A class IVa 0.0045 0.0702 0.0702
Echinococcus multilocularis Tubulin beta 2C chain 0.0045 0.0702 0.0702
Brugia malayi beta-tubulin, identical 0.0045 0.0702 0.0702
Loa Loa (eye worm) hypothetical protein 0.0046 0.0767 0.0767
Trichomonas vaginalis tubulin beta chain, putative 0.0046 0.0767 1
Schistosoma mansoni sodium-bile acid cotransporter related 0.01 0.3258 0.3258
Trypanosoma brucei beta tubulin 0.0045 0.0702 0.9153

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.55 uM In vitro inhibition of ASBT mediated uptake of [14C]-taurocholate (5 uM) in Baby hamster cells expressing human IBAT ChEMBL. 16134950
IC50 (binding) = 0.55 uM In vitro inhibition of ASBT mediated uptake of [14C]-taurocholate (5 uM) in Baby hamster cells expressing human IBAT ChEMBL. 16134950

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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