Detailed information for compound 1667161

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 465.993 | Formula: C22H28ClN3O4S
  • H donors: 0 H acceptors: 3 LogP: 5.03 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)CN(Cc1ccc(s1)[N+](=O)[O-])CC1CCN(C1)C(=O)OC(C)(C)C
  • InChi: 1S/C22H28ClN3O4S/c1-22(2,3)30-21(27)25-11-10-17(14-25)13-24(12-16-4-6-18(23)7-5-16)15-19-8-9-20(31-19)26(28)29/h4-9,17H,10-15H2,1-3H3
  • InChiKey: UYNQMTDBYISFRT-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 nuclear receptor subfamily 1, group D, member 1 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus histone deacetylase 7 0.0187 0.2535 0.5322
Trypanosoma brucei thymidylate kinase, putative 0.0227 0.3572 1
Mycobacterium ulcerans thymidylate kinase 0.0227 0.3572 0.5
Trypanosoma cruzi UMP-CMP kinase, mitochondrial, putative 0.0089 0.0046 0.0006
Brugia malayi Histone deacetylase 1 0.0208 0.3062 0.8574
Trypanosoma cruzi thymidylate kinase, putative 0.0227 0.3572 1
Toxoplasma gondii thymidylate kinase 0.0227 0.3572 1
Plasmodium vivax histone deacetylase 1, putative 0.0208 0.3062 0.8556
Trypanosoma cruzi histone deacetylase, putative 0.0187 0.2535 0.7062
Loa Loa (eye worm) histone deacetylase 11 0.0089 0.0044 0.0122
Loa Loa (eye worm) hypothetical protein 0.0095 0.0181 0.0507
Treponema pallidum thymidylate kinase (tmk) 0.0227 0.3572 0.5
Loa Loa (eye worm) hypothetical protein 0.0089 0.0044 0.0122
Schistosoma mansoni hypothetical protein 0.0227 0.3572 0.4733
Schistosoma mansoni histone deacetylase 0.0208 0.3062 0.405
Echinococcus granulosus histone deacetylase 6 0.0192 0.2672 0.5613
Schistosoma mansoni thymidylate kinase 0.0227 0.3572 0.4733
Brugia malayi hypothetical protein 0.0095 0.0181 0.0507
Plasmodium falciparum thymidylate kinase 0.0227 0.3572 1
Trypanosoma cruzi UMP-CMP kinase, mitochondrial, putative 0.0089 0.0046 0.0006
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.0227 0.3572 0.5
Brugia malayi histone deacetylase 11 0.0089 0.0044 0.0122
Loa Loa (eye worm) hypothetical protein 0.0095 0.0181 0.0507
Echinococcus granulosus histone deacetylase 0.0187 0.2535 0.5322
Trichomonas vaginalis thymidylate kinase, putative 0.0227 0.3572 1
Trypanosoma cruzi histone deacetylase, putative 0.0187 0.2535 0.7062
Leishmania major histone deacetylase, putative 0.0187 0.2535 0.7061
Trypanosoma brucei thymidylate kinase, putative 0.0227 0.3572 1
Trypanosoma cruzi histone deacetylase 1, putative 0.0208 0.3062 0.8556
Mycobacterium tuberculosis Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK) 0.0227 0.3572 0.5
Toxoplasma gondii histone deacetylase HDAC1 0.0187 0.2535 0.7062
Echinococcus granulosus biogenic amine 5HT receptor 0.0253 0.4213 0.8905
Toxoplasma gondii histone deacetylase HDAC3 0.0208 0.3062 0.8556
Schistosoma mansoni histone deacetylase 4 5 0.0187 0.2535 0.3343
Loa Loa (eye worm) histone deacetylase 3 0.0208 0.3062 0.8574
Loa Loa (eye worm) histone deacetylase 7A 0.0187 0.2535 0.7098
Onchocerca volvulus Putative thymidylate kinase 0.0227 0.3572 1
Leishmania major thymidylate kinase-like protein 0.0227 0.3572 1
Schistosoma mansoni memapsin-2 (A01 family) 0.0381 0.7498 1
Plasmodium vivax histone deacetylase 2, putative 0.0187 0.2535 0.7062
Echinococcus granulosus histone deacetylase 6 0.0187 0.2535 0.5322
Toxoplasma gondii histone deacetylase HDAC2 0.0208 0.3062 0.8556
Leishmania major histone deacetylase, putative 0.0187 0.2535 0.7061
Echinococcus multilocularis histone deacetylase 0.0187 0.2535 0.2503
Brugia malayi histone deacetylase 3 (HD3) 0.0208 0.3062 0.8574
Echinococcus multilocularis histone deacetylase 3 0.0208 0.3062 0.3032
Schistosoma mansoni histone deacetylase 0.0208 0.3062 0.405
Echinococcus multilocularis thymidylate kinase 0.0227 0.3572 0.3544
Brugia malayi ecdysteroid receptor 0.0222 0.3427 0.9593
Echinococcus multilocularis histone deacetylase 6 0.0187 0.2535 0.2503
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0255 0.4285 0.426
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0253 0.4213 0.4188
Echinococcus multilocularis histone deacetylase 1 0.0208 0.3062 0.3032
Giardia lamblia CDC8 0.0227 0.3572 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0273 0.4726 0.4703
Trypanosoma brucei histone deacetylase, putative 0.0187 0.2535 0.7062
Schistosoma mansoni thymidylate kinase 0.0227 0.3572 0.4733
Loa Loa (eye worm) histone deacetylase 0.0187 0.2535 0.7098
Leishmania major histone deacetylase, putative 0.0208 0.3062 0.8555
Onchocerca volvulus Huntingtin homolog 0.0095 0.0181 0.0389
Echinococcus multilocularis histone deacetylase 6 0.0192 0.2672 0.264
Brugia malayi thymidylate kinase 0.0227 0.3572 1
Trypanosoma brucei histone deacetylase 4 0.0187 0.2535 0.7062
Mycobacterium leprae probable thymidylate kinase Tmk (dTMP KINASE) (THYMIDYLIC ACID KINASE) (TMPK) 0.0227 0.3572 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0222 0.3427 0.9588
Loa Loa (eye worm) hypothetical protein 0.0103 0.0396 0.1108
Onchocerca volvulus Huntingtin homolog 0.0095 0.0181 0.0389
Plasmodium falciparum histone deacetylase 1 0.0208 0.3062 0.5086
Echinococcus granulosus ecdysone induced protein 78C 0.0273 0.4726 1
Echinococcus multilocularis histone deacetylase 7 0.0187 0.2535 0.2503
Brugia malayi Histone deacetylase family protein 0.0187 0.2535 0.7098
Trypanosoma brucei histone deacetylase 3 0.0187 0.2535 0.7062
Schistosoma mansoni histone deacetylase hda2 0.0192 0.2672 0.3526
Loa Loa (eye worm) hypothetical protein 0.0208 0.3062 0.8574
Echinococcus granulosus histone deacetylase 3 0.0208 0.3062 0.6448
Plasmodium vivax histone deacetylase, putative 0.0187 0.2535 0.7062
Brugia malayi Histone deacetylase family protein 0.0187 0.2535 0.7098
Loa Loa (eye worm) hypothetical protein 0.0098 0.0259 0.0726
Echinococcus granulosus histone deacetylase 6 0.0187 0.2535 0.5322
Plasmodium vivax thymidylate kinase, putative 0.0227 0.3572 1
Trypanosoma cruzi histone deacetylase, putative 0.0187 0.2535 0.7062
Trypanosoma cruzi thymidylate kinase, putative 0.0227 0.3572 1
Entamoeba histolytica Thymidylate kinase, putative 0.0227 0.3572 1
Brugia malayi histone deacetylase 1 (HD1) 0.0208 0.3062 0.8574
Trichomonas vaginalis thymidylate kinase, putative 0.0227 0.3572 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.0253 0.4213 0.5593
Loa Loa (eye worm) thymidylate kinase 0.0227 0.3572 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0255 0.4285 0.9059
Echinococcus granulosus thymidylate kinase 0.0227 0.3572 0.7536
Trypanosoma brucei histone deacetylase 1 0.0208 0.3062 0.8556
Loa Loa (eye worm) histone deacetylase 1 0.0208 0.3062 0.8574
Loa Loa (eye worm) hypothetical protein 0.0222 0.3427 0.9593
Leishmania major histone deacetylase, putative 0.0208 0.3062 0.8555
Chlamydia trachomatis thymidylate kinase 0.0227 0.3572 0.5
Echinococcus granulosus histone deacetylase 1 0.0208 0.3062 0.6448
Schistosoma mansoni histone deacetylase 4 5 0.0187 0.2535 0.3343
Trypanosoma cruzi histone deacetylase 1, putative 0.0208 0.3062 0.8556
Echinococcus multilocularis histone deacetylase 6 0.0187 0.2535 0.2503

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 1.8 uM Agonist activity at Rev-Erbalpha expressed in HEK293 cells coexpressing BamII promoter assessed as repression of transcription after 24 hrs by dual-Glo luciferase assay ChEMBL. 22633688
Ratio (functional) = 0.33 Agonist activity at Rev-Erbalpha expressed in HEK293 cells coexpressing BamII promoter assessed as repression of transcription at 10 uM after 24 hrs by dual-Glo luciferase assay relative to control ChEMBL. 22633688

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.