Detailed information for compound 154939

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 425.517 | Formula: C25H31NO5
  • H donors: 0 H acceptors: 1 LogP: 5.66 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1OC)c1cc(CCC(C)C)nc2c1c(OC)c(c(c2)OC)OC
  • InChi: 1S/C25H31NO5/c1-15(2)8-10-17-13-18(16-9-11-20(27-3)21(12-16)28-4)23-19(26-17)14-22(29-5)24(30-6)25(23)31-7/h9,11-15H,8,10H2,1-7H3
  • InChiKey: SYRKEPOKMUBGKH-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
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
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
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
Loa Loa (eye worm) hypothetical protein 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
Schistosoma japonicum ko:K03453 bile acid:Na+ symporter, BASS family, putative 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
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 Conserved hypothetical protein Get druggable targets OG5_128996 All targets in OG5_128996
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

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
Loa Loa (eye worm) hypothetical protein 0.0093 0.1343 0.0599
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0093 0.1343 0.5
Loa Loa (eye worm) hypothetical protein 0.0213 0.3995 0.348
Loa Loa (eye worm) hypothetical protein 0.0247 0.4747 0.4296
Schistosoma mansoni hypothetical protein 0.0154 0.2682 0.3691
Loa Loa (eye worm) hypothetical protein 0.0096 0.1411 0.0673
Echinococcus granulosus tar DNA binding protein 0.0075 0.0944 0.1288
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0093 0.1343 0.5
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0068 0.0791 1
Schistosoma mansoni sodium-bile acid cotransporter 0.0147 0.2536 0.3458
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0093 0.1343 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0068 0.0791 0.0938
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0154 0.2682 0.5269
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0068 0.0791 0.0938
Schistosoma mansoni tar DNA-binding protein 0.0075 0.0944 0.0903
Loa Loa (eye worm) hypothetical protein 0.011 0.1718 0.1007
Echinococcus multilocularis isocitrate dehydrogenase 0.0068 0.0791 0.0938
Brugia malayi N-terminal motif family protein 0.0213 0.3995 0.348
Echinococcus multilocularis peptidase Clp (S14 family) 0.0061 0.0637 0.0585
Echinococcus multilocularis GPCR, family 2 0.0154 0.2682 0.5269
Onchocerca volvulus 0.0247 0.4747 1
Trypanosoma cruzi PAB1-binding protein , putative 0.011 0.1718 1
Brugia malayi Probable ClpP-like protease 0.0093 0.1343 0.0599
Schistosoma mansoni hypothetical protein 0.0332 0.6613 1
Echinococcus granulosus peptidase Clp S14 family 0.0061 0.0637 0.0585
Brugia malayi hypothetical protein 0.011 0.1718 0.1007
Loa Loa (eye worm) hypothetical protein 0.0096 0.1411 0.0673
Toxoplasma gondii isocitrate dehydrogenase 0.0068 0.0791 0.4603
Schistosoma mansoni hypothetical protein 0.0154 0.2682 0.3691
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0068 0.0791 0.0938
Trypanosoma cruzi PAB1-binding protein , putative 0.011 0.1718 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0486 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0075 0.0944 0.0166
Schistosoma mansoni sodium-bile acid cotransporter related 0.01 0.1505 0.1804
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0093 0.1343 0.7815
Schistosoma mansoni tar DNA-binding protein 0.0075 0.0944 0.0903
Toxoplasma gondii isocitrate dehydrogenase 0.0068 0.0791 0.4603
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0154 0.2682 0.5269
Schistosoma mansoni tar DNA-binding protein 0.0075 0.0944 0.0903
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0486 1 1
Echinococcus multilocularis sodium bile acid cotransporter 0.0247 0.4747 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0093 0.1343 0.7815
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0093 0.1343 0.2202
Brugia malayi latrophilin 2 splice variant baaae 0.0332 0.6613 0.6322
Echinococcus granulosus sodium bile acid cotransporter 0.0247 0.4747 1
Brugia malayi Latrophilin receptor protein 2 0.0154 0.2682 0.2053
Echinococcus granulosus sodium bile acid cotransporter 0.0247 0.4747 1
Echinococcus granulosus sodium bile acid cotransporter 0.0247 0.4747 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0093 0.1343 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0154 0.2682 0.5269
Schistosoma mansoni sodium-bile acid cotransporter related 0.0247 0.4747 0.7006
Schistosoma mansoni tar DNA-binding protein 0.0075 0.0944 0.0903
Loa Loa (eye worm) RNA binding protein 0.0075 0.0944 0.0166
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0154 0.2682 0.2053
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0093 0.1343 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.011 0.1718 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0068 0.0791 0.0938
Echinococcus multilocularis sodium bile acid cotransporter 0.0247 0.4747 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0061 0.0637 0.4744
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0068 0.0791 0.4603
Schistosoma mansoni hypothetical protein 0.0154 0.2682 0.3691
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0068 0.0791 0.0938
Loa Loa (eye worm) TAR-binding protein 0.0075 0.0944 0.0166
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0093 0.1343 0.7815
Schistosoma mansoni tar DNA-binding protein 0.0075 0.0944 0.0903
Trypanosoma brucei PAB1-binding protein , putative 0.011 0.1718 1
Brugia malayi Sodium Bile acid symporter family protein 0.0247 0.4747 0.4296
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0154 0.2682 0.5269
Brugia malayi RNA binding protein 0.0075 0.0944 0.0166
Brugia malayi hypothetical protein 0.0096 0.1411 0.0673
Schistosoma mansoni hypothetical protein 0.0154 0.2682 0.3691
Schistosoma mansoni eyes absent homolog 0.0096 0.1411 0.1652
Brugia malayi TAR-binding protein 0.0075 0.0944 0.0166
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0093 0.1343 0.2202
Brugia malayi RNA recognition motif domain containing protein 0.0075 0.0944 0.0166
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0068 0.0791 0.4603
Toxoplasma gondii LsmAD domain-containing protein 0.011 0.1718 1
Brugia malayi hypothetical protein 0.0071 0.0859 0.0074
Loa Loa (eye worm) latrophilin receptor protein 2 0.0154 0.2682 0.2053
Plasmodium vivax ataxin-2 like protein, putative 0.011 0.1718 1
Echinococcus granulosus GPCR family 2 0.0154 0.2682 0.5269
Loa Loa (eye worm) hypothetical protein 0.0154 0.2682 0.2053
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0093 0.1343 1
Loa Loa (eye worm) hypothetical protein 0.0486 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.011 0.1718 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0068 0.0791 0.0657
Loa Loa (eye worm) hypothetical protein 0.0332 0.6613 0.6322
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0093 0.1343 1
Schistosoma mansoni peptidase Clp (S14 family) 0.0093 0.1343 0.1543
Leishmania major hypothetical protein, conserved 0.011 0.1718 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0093 0.1343 0.7815
Echinococcus multilocularis sodium bile acid cotransporter 0.0247 0.4747 1
Echinococcus multilocularis tar DNA binding protein 0.0075 0.0944 0.1288

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 9.2 uM In vitro for inhibition of [14C]-taurocholate uptake in baby hamster kidney cells transfected with the cDNA of human Bile acid transporter (H14 cells) ChEMBL. 10698453
IC50 (binding) = 9.2 uM In vitro for inhibition of [14C]-taurocholate uptake in baby hamster kidney cells transfected with the cDNA of human Bile acid transporter (H14 cells) ChEMBL. 10698453

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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