Detailed information for compound 1094652

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 369.845 | Formula: C20H20ClN3O2
  • H donors: 0 H acceptors: 2 LogP: 4.2 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1c(C)onc1c1ccccc1Cl)N(c1ccc(cc1)N(C)C)C
  • InChi: 1S/C20H20ClN3O2/c1-13-18(19(22-26-13)16-7-5-6-8-17(16)21)20(25)24(4)15-11-9-14(10-12-15)23(2)3/h5-12H,1-4H3
  • InChiKey: XYSYBHSSYXCTSM-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 bile acid receptor 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
Trypanosoma cruzi hypothetical protein, conserved 0.0029 0.0084 0.0152
Entamoeba histolytica prolyl oligopeptidase family protein 0.0126 0.0871 1
Trichomonas vaginalis conserved hypothetical protein 0.008 0.0501 0.5755
Echinococcus multilocularis prolyl endopeptidase 0.0126 0.0871 0.0871
Chlamydia trachomatis DNA topoisomerase I 0.008 0.0501 0.1411
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0029 0.0084 0.0084
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0355 0.2725 1
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.008 0.0501 0.1411
Echinococcus multilocularis SWI:SNF matrix associated 0.008 0.0501 0.0501
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.0338 0.2591 0.2591
Loa Loa (eye worm) hypothetical protein 0.0035 0.0136 0.0136
Trypanosoma cruzi hypothetical protein, conserved 0.0126 0.0871 0.159
Onchocerca volvulus Ubiquitin thioesterase ZRANB1 homolog 0.0029 0.0084 0.0084
Brugia malayi brahma associated protein 60 kDa 0.008 0.0501 0.0501
Echinococcus granulosus prolyl endopeptidase 0.0126 0.0871 0.0871
Onchocerca volvulus Pyruvate kinase homolog 0.0035 0.0136 0.0136
Schistosoma mansoni brg-1 associated factor 0.008 0.0501 0.0501
Toxoplasma gondii hypothetical protein 0.0126 0.0871 0.2088
Schistosoma mansoni pyruvate kinase 0.0035 0.0136 0.0136
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0695 0.548 1
Trypanosoma brucei pyruvate kinase 1 0.0035 0.0136 0.0097
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0205 0.0205
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0126 0.0871 0.0871
Trypanosoma cruzi hypothetical protein, conserved 0.0029 0.0084 0.0152
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0126 0.0871 0.284
Echinococcus granulosus ring and YY1 binding protein 0.0029 0.0084 0.0084
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0126 0.0871 0.0871
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0355 0.2725 0.5
Echinococcus multilocularis pyruvate kinase 0.0035 0.0136 0.0136
Toxoplasma gondii acylaminoacyl-peptidase, putative 0.0126 0.0871 0.2088
Trypanosoma cruzi oligopeptidase b 0.0126 0.0871 0.159
Echinococcus multilocularis pyruvate kinase 0.0028 0.0076 0.0076
Loa Loa (eye worm) hypothetical protein 0.0024 0.005 0.005
Loa Loa (eye worm) hypothetical protein 0.0029 0.0084 0.0084
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0695 0.548 1
Trypanosoma cruzi WLM domain containing protein, putative 0.0029 0.0084 0.0152
Onchocerca volvulus 0.0029 0.0084 0.0084
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.1254 1 1
Brugia malayi prolyl oligopeptidase family protein 0.0126 0.0871 0.0871
Brugia malayi prolyl oligopeptidase family protein 0.0126 0.0871 0.0871
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0029 0.0084 0.0152
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0126 0.0871 0.159
Toxoplasma gondii ran binding protein 0.0029 0.0084 0.02
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0126 0.0871 1
Trichomonas vaginalis conserved hypothetical protein 0.0126 0.0871 1
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0029 0.0084 0.0152
Leishmania major oligopeptidase b 0.0126 0.0871 0.146
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0126 0.0871 0.159
Loa Loa (eye worm) pyruvate kinase 0.0035 0.0136 0.0136
Chlamydia trachomatis SWIB complex protein 0.008 0.0501 0.1411
Schistosoma mansoni TRABID protein (C64 family) 0.0029 0.0084 0.0084
Entamoeba histolytica prolyl oligopeptidase family protein 0.0126 0.0871 1
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0695 0.548 1
Echinococcus multilocularis ring and YY1 binding protein 0.0029 0.0084 0.0084
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0205 0.0205
Brugia malayi hypothetical protein 0.0408 0.3154 0.3154
Schistosoma mansoni RNA binding protein 0.0029 0.0084 0.0084
Toxoplasma gondii prolyl endopeptidase 0.0126 0.0871 0.2088
Onchocerca volvulus 0.0029 0.0084 0.0084
Echinococcus granulosus pyruvate kinase 0.0035 0.0136 0.0136
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.008 0.0501 0.1582
Echinococcus granulosus Zinc finger RanBP2 type 0.0029 0.0084 0.0084
Loa Loa (eye worm) hypothetical protein 0.0029 0.0084 0.0084
Entamoeba histolytica prolyl oligopeptidase family protein 0.0126 0.0871 1
Trypanosoma brucei prolyl oligopeptidase, putative 0.0126 0.0871 0.146
Echinococcus multilocularis SWI:SNF matrix associated 0.008 0.0501 0.0501
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0355 0.2725 1
Trypanosoma cruzi prolyl endopeptidase 0.0126 0.0871 0.159
Entamoeba histolytica fatty acid elongase, putative 0.0046 0.0226 0.2592
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0338 0.2591 0.2591
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0126 0.0871 0.0871
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0695 0.548 0.548
Echinococcus multilocularis pyruvate kinase 0.0035 0.0136 0.0136
Echinococcus granulosus acylamino acid releasing enzyme 0.0126 0.0871 0.0871
Plasmodium vivax hypothetical protein, conserved 0.008 0.0501 0.1411
Loa Loa (eye worm) hypothetical protein 0.0126 0.0871 0.0871
Loa Loa (eye worm) prolyl oligopeptidase 0.0126 0.0871 0.0871
Echinococcus granulosus Nuclear pore complex protein Nup153 0.0029 0.0084 0.0084
Loa Loa (eye worm) pyruvate kinase 0.0035 0.0136 0.0136
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.0338 0.2591 0.2591
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0029 0.0084 0.0152
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.008 0.0501 0.0501
Leishmania major pyruvate kinase 0.0035 0.0136 0.0097
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0695 0.548 0.548
Echinococcus multilocularis SWI:SNF matrix associated 0.008 0.0501 0.0501
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0029 0.0084 0.0084
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0126 0.0871 1
Toxoplasma gondii pyruvate kinase PyK1 0.0035 0.0136 0.0326
Schistosoma mansoni hypothetical protein 0.0029 0.0084 0.0084
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0126 0.0871 0.0871
Trypanosoma cruzi pyruvate kinase 2, putative 0.0035 0.0136 0.0248
Entamoeba histolytica hypothetical protein 0.0043 0.0205 0.2348
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.008 0.0501 0.1202
Giardia lamblia Pyruvate kinase 0.0035 0.0136 0.1562
Entamoeba histolytica hypothetical protein 0.0043 0.0205 0.2348
Giardia lamblia Alanyl dipeptidyl peptidase 0.0126 0.0871 1
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0126 0.0871 1
Brugia malayi Pyruvate kinase, M2 isozyme 0.0035 0.0136 0.0136
Schistosoma mansoni hypothetical protein 0.0043 0.0205 0.0205
Brugia malayi prolyl oligopeptidase family protein 0.0695 0.548 0.548
Entamoeba histolytica hypothetical protein, conserved 0.0126 0.0871 1
Echinococcus granulosus SWI:SNF matrix associated 0.008 0.0501 0.0501
Entamoeba histolytica hypothetical protein 0.0043 0.0205 0.2348
Schistosoma mansoni fusion 0.0029 0.0084 0.0084
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.1254 1 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0084 0.0084
Loa Loa (eye worm) brahma associated protein 0.008 0.0501 0.0501
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0126 0.0871 1
Trypanosoma cruzi WLM domain containing protein, putative 0.0029 0.0084 0.0152
Loa Loa (eye worm) hypothetical protein 0.0029 0.0084 0.0084
Brugia malayi prolyl oligopeptidase family protein 0.0126 0.0871 0.0871
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0126 0.0871 0.146
Onchocerca volvulus Pyruvate kinase homolog 0.0035 0.0136 0.0136
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.0126 0.0871 0.146
Schistosoma mansoni zinc finger protein 0.0029 0.0084 0.0084
Echinococcus multilocularis Nuclear pore complex protein Nup153 0.0029 0.0084 0.0084
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0029 0.0084 0.0084
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0205 0.0205
Echinococcus granulosus Upstream activation factor subunit UAF30 0.008 0.0501 0.0501
Mycobacterium tuberculosis Probable peptidase 0.0126 0.0871 0.284
Entamoeba histolytica fatty acid elongase, putative 0.0046 0.0226 0.2592
Trypanosoma cruzi hypothetical protein, conserved 0.0126 0.0871 0.159
Trypanosoma brucei Alpha/beta hydrolase domain-containing protein 0.0126 0.0871 0.146
Echinococcus multilocularis zinc finger protein Ran binding 0.0029 0.0084 0.0084
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0355 0.2725 1
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0029 0.0084 0.0152
Echinococcus multilocularis Zinc finger, RanBP2 type 0.0029 0.0084 0.0084
Trypanosoma brucei pyruvate kinase 1, putative 0.0035 0.0136 0.0097
Entamoeba histolytica pyruvate kinase, putative 0.0024 0.005 0.0578
Trypanosoma brucei prolyl endopeptidase 0.0126 0.0871 0.146
Loa Loa (eye worm) hypothetical protein 0.0408 0.3154 0.3154
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0695 0.548 1
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0126 0.0871 0.284
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0126 0.0871 1
Brugia malayi Pyruvate kinase, muscle isozyme 0.0035 0.0136 0.0136
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0029 0.0084 0.0152
Echinococcus multilocularis acylamino acid releasing enzyme 0.0126 0.0871 0.0871
Brugia malayi brahma associated protein 60 kDa 0.008 0.0501 0.0501
Entamoeba histolytica hypothetical protein 0.0043 0.0205 0.2348
Trypanosoma brucei oligopeptidase b 0.0126 0.0871 0.146
Loa Loa (eye worm) hypothetical protein 0.0287 0.2178 0.2178
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0355 0.2725 1
Entamoeba histolytica fatty acid elongase, putative 0.0046 0.0226 0.2592
Echinococcus granulosus Dipeptidyl peptidase 9 0.0695 0.548 0.548
Giardia lamblia Alanyl dipeptidyl peptidase 0.0126 0.0871 1
Onchocerca volvulus 0.0029 0.0084 0.0084
Loa Loa (eye worm) pyruvate kinase-PB 0.0024 0.005 0.005
Echinococcus granulosus zinc finger protein Ran binding 0.0029 0.0084 0.0084
Plasmodium falciparum peptidase, putative 0.0126 0.0871 0.2982
Onchocerca volvulus 0.0029 0.0084 0.0084
Loa Loa (eye worm) hypothetical protein 0.0029 0.0084 0.0084
Onchocerca volvulus 0.008 0.0501 0.0501
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0029 0.0084 0.0084
Schistosoma mansoni hypothetical protein 0.008 0.0501 0.0501
Leishmania major pyruvate kinase 0.0035 0.0136 0.0097
Chlamydia trachomatis oxoacyl-ACP synthase III 0.0355 0.2725 1
Plasmodium falciparum pyruvate kinase 0.0035 0.0136 0.0199
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0355 0.2725 1
Brugia malayi YY1-associated factor 2 0.0029 0.0084 0.0084
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.008 0.0501 0.1582
Trichomonas vaginalis pyruvate kinase, putative 0.0035 0.0136 0.1562
Onchocerca volvulus Prolyl endopeptidase homolog 0.0126 0.0871 0.0871
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.1254 1 1
Entamoeba histolytica fatty acid elongase, putative 0.0046 0.0226 0.2592
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.008 0.0501 0.0501
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.008 0.0501 0.1202
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.1254 1 1
Schistosoma mansoni pyruvate kinase 0.0035 0.0136 0.0136
Loa Loa (eye worm) hypothetical protein 0.0126 0.0871 0.0871
Echinococcus granulosus pyruvate kinase 0.0035 0.0136 0.0136
Onchocerca volvulus Pyruvate kinase homolog 0.0035 0.0136 0.0136
Toxoplasma gondii Zn-finger in Ran binding protein and others domain-containing protein 0.0029 0.0084 0.02
Loa Loa (eye worm) prolyl oligopeptidase 0.1254 1 1
Brugia malayi hypothetical protein 0.0043 0.0205 0.0205
Schistosoma mansoni hypothetical protein 0.008 0.0501 0.0501
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0355 0.2725 1
Entamoeba histolytica fatty acid elongase, putative 0.0046 0.0226 0.2592
Trypanosoma cruzi oligopeptidase b 0.0126 0.0871 0.159
Trichomonas vaginalis pyruvate kinase, putative 0.0035 0.0136 0.1562
Loa Loa (eye worm) pyruvate kinase 0.0035 0.0136 0.0136
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.0126 0.0871 0.146
Trypanosoma cruzi hypothetical protein, conserved 0.0029 0.0084 0.0152
Schistosoma mansoni hypothetical protein 0.008 0.0501 0.0501
Trypanosoma cruzi pyruvate kinase 2, putative 0.0035 0.0136 0.0248
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0695 0.548 1
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0534 0.4172 1
Brugia malayi SWIB/MDM2 domain containing protein 0.008 0.0501 0.0501
Plasmodium vivax hypothetical protein, conserved 0.0126 0.0871 0.284

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 5.4 Agonist activity at human TGR5 receptor expressed in human U2-OS cells assessed as changes in response to cAMP level by MRE/CRE-driven luciferase reporter gene assay ChEMBL. 20097073

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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