Detailed information for compound 1664078

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 422.581 | Formula: C22H34N2O4S
  • H donors: 1 H acceptors: 3 LogP: 4.06 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCC(CC1)CCCCNc1ccc2c(c1)CCS2(=O)=O)OC(C)(C)C
  • InChi: 1S/C22H34N2O4S/c1-22(2,3)28-21(25)24-13-9-17(10-14-24)6-4-5-12-23-19-7-8-20-18(16-19)11-15-29(20,26)27/h7-8,16-17,23H,4-6,9-15H2,1-3H3
  • InChiKey: UZVGRPOORJEDHS-UHFFFAOYSA-N  


Substructure search Similarity search

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 G protein-coupled receptor 119 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
Brugia malayi follicle stimulating hormone receptor G protein-coupled receptor 119 335 aa 274 aa 22.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0012 0.0211 0.0194
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.067 1
Echinococcus multilocularis bloom syndrome protein 0.0024 0.0608 0.0591
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.067 1
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0022 0.0539 0.6819
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0022 0.0539 0.6744
Plasmodium vivax importin-beta 2, putative 0.003 0.079 1
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0013 0.0249 0.2994
Loa Loa (eye worm) hypothetical protein 0.001 0.0156 0.0138
Schistosoma mansoni hypothetical protein 0.0316 1 1
Trichomonas vaginalis DNA helicase recq1, putative 0.0024 0.0608 0.996
Loa Loa (eye worm) RecQ helicase 0.0024 0.0608 0.0591
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.061 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.067 0.0653
Entamoeba histolytica hypothetical protein 0.0024 0.061 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.067 0.8448
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0022 0.0539 0.206
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.079 1
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0021 0.0514 0.6426
Schistosoma mansoni importin-beta 2 0.0006 0.0018 0.0018
Toxoplasma gondii HEAT repeat-containing protein 0.0006 0.0018 0.0229
Brugia malayi hypothetical protein 0.0017 0.0375 0.1413
Brugia malayi hypothetical protein 0.0026 0.067 0.2581
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.067 0.8448
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0022 0.0539 0.0521
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0022 0.0539 0.6876
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0016 0.0358 0.4409
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0013 0.0249 0.3544
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0022 0.0539 0.0521
Trichomonas vaginalis ran, putative 0.0022 0.0539 0.8795
Toxoplasma gondii HEAT repeat-containing protein 0.003 0.079 1
Loa Loa (eye worm) hypothetical protein 0.003 0.079 0.0773
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0316 1 1
Schistosoma mansoni blooms syndrome DNA helicase 0.0019 0.0446 0.0446
Echinococcus multilocularis snurportin 1 0.0316 1 1
Plasmodium falciparum importin beta, putative 0.003 0.079 1
Trichomonas vaginalis importin beta-1, putative 0.0024 0.061 1
Echinococcus multilocularis importin subunit beta 1 0.003 0.079 0.0773
Echinococcus granulosus ATP dependent DNA helicase Q1 0.001 0.0156 0.0138
Leishmania major importin beta-1 subunit, putative 0.0024 0.061 0.9076
Trichomonas vaginalis DNA helicase recq, putative 0.0013 0.0249 0.3904
Schistosoma mansoni ran 0.0022 0.0539 0.0539
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0012 0.0211 0.0194
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0022 0.0539 0.6876
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0022 0.0539 1
Leishmania major hypothetical protein, conserved 0.0026 0.067 1
Brugia malayi Importin beta-1 subunit 0.003 0.079 0.3055
Leishmania major GTP-binding protein, putative 0.0022 0.0539 0.7983
Echinococcus granulosus bloom syndrome protein 0.0024 0.0608 0.0591
Entamoeba histolytica HEAT repeat domain containing protein 0.0006 0.0018 0.0297
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.001 0.0156 0.0138
Brugia malayi RNA, U transporter 1 0.0084 0.2545 1
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0022 0.0539 0.6744
Treponema pallidum ATP-dependent DNA helicase 0.0005 0 0.5
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0022 0.0539 0.6744
Echinococcus granulosus GTP binding nuclear protein Ran 0.0022 0.0539 0.0521
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.067 0.8448
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.001 0.0156 0.0138
Echinococcus granulosus ATP dependent DNA helicase Q5 0.001 0.0156 0.0138
Schistosoma mansoni ran 0.0022 0.0539 0.0539
Schistosoma mansoni importin beta-1 0.003 0.079 0.079
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0016 0.0352 0.4459
Schistosoma mansoni hypothetical protein 0.0012 0.0211 0.0211
Plasmodium falciparum ATP-dependent DNA helicase Q1 0.001 0.0156 0.1783
Entamoeba histolytica Ran family GTPase 0.0022 0.0539 0.8831
Trypanosoma cruzi importin beta-1 subunit, putative 0.0024 0.061 0.8569
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.079 1
Loa Loa (eye worm) ATP-dependent DNA helicase 0.001 0.0156 0.0138
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.061 1
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.067 0.8448
Toxoplasma gondii HEAT repeat-containing protein 0.0006 0.0018 0.0229
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0156 0.1971
Trichomonas vaginalis DNA helicase recq, putative 0.0024 0.0608 0.996
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.001 0.0156 0.0545
Schistosoma mansoni DNA helicase recq5 0.001 0.0156 0.0156
Brugia malayi Bloom's syndrome protein homolog 0.0024 0.0608 0.2333
Echinococcus granulosus importin subunit beta 1 0.003 0.079 0.0773
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0156 0.1971
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.001 0.0156 0.0545
Schistosoma mansoni DNA helicase recq1 0.001 0.0156 0.0156
Entamoeba histolytica recQ family helicase, putative 0.0013 0.0249 0.4085
Loa Loa (eye worm) hypothetical protein 0.0121 0.3712 0.37
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.067 0.8484

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 210 nM Agonist activity at human GPR119 receptor expressed in CHO-K1 cells assessed as cAMP accumulation after 30 mins by HTRF assay ChEMBL. 22765901
Emax (functional) = 62 % Agonist activity at human GPR119 receptor expressed in CHO-K1 cells assessed as cAMP accumulation after 30 mins by HTRF assay relative to AR231453 ChEMBL. 22765901

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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