Detailed information for compound 1753025

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 684.692 | Formula: C37H47Cl2N3O5
  • H donors: 2 H acceptors: 3 LogP: 6.65 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@@H](N1C[C@H](C)[C@H](OCCCC[C@H](Oc2c(C1=O)cc(cc2)NC(=O)Cc1ccccc1)C)CN(Cc1ccc(c(c1)Cl)Cl)C)C
  • InChi: 1S/C37H47Cl2N3O5/c1-25-21-42(26(2)24-43)37(45)31-20-30(40-36(44)19-28-11-6-5-7-12-28)14-16-34(31)47-27(3)10-8-9-17-46-35(25)23-41(4)22-29-13-15-32(38)33(39)18-29/h5-7,11-16,18,20,25-27,35,43H,8-10,17,19,21-24H2,1-4H3,(H,40,44)/t25-,26-,27+,35+/m0/s1
  • InChiKey: QWTHGLUFUCUWTA-JALBGMRZSA-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 paired box 8 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Pax transcription factor protein 2 Get druggable targets OG5_139945 All targets in OG5_139945
Onchocerca volvulus Get druggable targets OG5_139945 All targets in OG5_139945
Loa Loa (eye worm) pax transcription factor protein 2 Get druggable targets OG5_139945 All targets in OG5_139945
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
Toxoplasma gondii acylaminoacyl-peptidase, putative 0.0758 0.0687 0.1712
Echinococcus multilocularis raf serine:threonine protein kinase 0.7211 0.8901 0.8897
Loa Loa (eye worm) hypothetical protein 0.1479 0.1605 0.157
Leishmania major aminopeptidase P1, putative,metallo-peptidase, Clan MG, Family M24 0.0517 0.038 0.0593
Echinococcus granulosus xaa pro aminopeptidase 0.071 0.0625 0.0587
Brugia malayi metallopeptidase family M24 containing protein 0.071 0.0625 0.0625
Toxoplasma gondii hypothetical protein 0.0758 0.0687 0.1712
Loa Loa (eye worm) hypothetical protein 0.0277 0.0075 0.0034
Schistosoma mansoni Xaa-Pro dipeptidase (M24 family) 0.0301 0.0105 0.0065
Echinococcus multilocularis N chimaerin 0.0299 0.0103 0.0062
Echinococcus multilocularis myotubularin protein 13 0.0277 0.0075 0.0034
Entamoeba histolytica prolyl oligopeptidase family protein 0.0758 0.0687 1
Wolbachia endosymbiont of Brugia malayi Xaa-Pro aminopeptidase 0.071 0.0625 0.5
Brugia malayi Variant SH3 domain containing protein 0.0299 0.0103 0.0103
Schistosoma mansoni vav2 0.0326 0.0137 0.0096
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0299 0.0103 0.0062
Brugia malayi RhoGAP domain containing protein 0.0299 0.0103 0.0103
Trypanosoma cruzi aminopeptidase P1, putative 0.071 0.0625 0.1124
Brugia malayi RhoGAP domain containing protein 0.0251 0.0041 0.0041
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0758 0.0687 1
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.0758 0.0687 0.1257
Echinococcus multilocularis prolyl endopeptidase 0.0758 0.0687 0.0649
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.3937 0.4733 1
Loa Loa (eye worm) prolyl oligopeptidase 0.8075 1 1
Loa Loa (eye worm) hypothetical protein 0.0758 0.0687 0.0649
Brugia malayi diacylglycerol kinase 0.0251 0.0041 0.0041
Echinococcus multilocularis guanine nucleotide exchange factor VAV2 0.0299 0.0103 0.0062
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0758 0.0687 0.0649
Echinococcus multilocularis acylamino acid releasing enzyme 0.0758 0.0687 0.0649
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0758 0.0687 1
Brugia malayi Phorbol esters/diacylglycerol binding domain 0.0251 0.0041 0.0041
Trichomonas vaginalis conserved hypothetical protein 0.0758 0.0687 1
Entamoeba histolytica hypothetical protein, conserved 0.071 0.0625 0.9046
Mycobacterium tuberculosis Probable peptidase 0.0758 0.0687 1
Brugia malayi prolyl oligopeptidase family protein 0.3937 0.4733 0.4733
Entamoeba histolytica aminopeptidase, putative 0.071 0.0625 0.9046
Echinococcus granulosus N chimaerin 0.0299 0.0103 0.0062
Echinococcus multilocularis xaa Pro dipeptidase 0.0301 0.0105 0.0065
Leishmania major oligopeptidase b 0.0758 0.0687 0.1257
Loa Loa (eye worm) pax transcription factor protein 2 0.0291 0.0092 0.0051
Trypanosoma cruzi oligopeptidase b 0.0758 0.0687 0.1257
Brugia malayi protein kinase C II. 0.0251 0.0041 0.0041
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0758 0.0687 0.1257
Treponema pallidum aminopeptidase P 0.071 0.0625 0.5
Trypanosoma brucei prolyl endopeptidase 0.0758 0.0687 0.1257
Echinococcus multilocularis xaa Pro dipeptidase 0.0301 0.0105 0.0065
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0758 0.0687 1
Chlamydia trachomatis aminopeptidase P 0.039 0.0219 0.5
Schistosoma mansoni aminopeptidase P1 (M24 family) 0.0357 0.0176 0.0136
Loa Loa (eye worm) hypothetical protein 0.0277 0.0075 0.0034
Trypanosoma brucei Alpha/beta hydrolase domain-containing protein 0.0758 0.0687 0.1257
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0758 0.0687 0.1257
Brugia malayi metallopeptidase family M24 containing protein 0.0301 0.0105 0.0105
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.3216 0.3815 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0758 0.0687 0.0649
Entamoeba histolytica Xaa-Pro dipeptidase, putative 0.0301 0.0105 0.0995
Loa Loa (eye worm) raf kinase 0.7149 0.8822 0.8817
Toxoplasma gondii prolyl endopeptidase 0.0758 0.0687 0.1712
Giardia lamblia Alanyl dipeptidyl peptidase 0.0758 0.0687 1
Brugia malayi RhoGEF domain containing protein 0.0251 0.0041 0.0041
Brugia malayi C1-like domain containing protein 0.0251 0.0041 0.0041
Brugia malayi prolyl oligopeptidase family protein 0.0758 0.0687 0.0687
Echinococcus multilocularis Xaa Pro aminopeptidase 3 0.0301 0.0105 0.0065
Brugia malayi prolyl oligopeptidase family protein 0.0758 0.0687 0.0687
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0758 0.0687 1
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.0758 0.0687 0.1257
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.3937 0.4733 1
Echinococcus granulosus xaa Pro dipeptidase 0.0301 0.0105 0.0065
Trypanosoma brucei oligopeptidase b 0.0758 0.0687 0.1257
Brugia malayi Raf kinase 0.6961 0.8582 0.8582
Toxoplasma gondii creatinase domain-containing protein 0.071 0.0625 0.1548
Echinococcus granulosus xaa Pro dipeptidase 0.0301 0.0105 0.0065
Echinococcus granulosus acylamino acid releasing enzyme 0.0758 0.0687 0.0649
Echinococcus granulosus myotubularin protein 13 0.0277 0.0075 0.0034
Brugia malayi prolyl oligopeptidase family protein 0.0758 0.0687 0.0687
Loa Loa (eye worm) hypothetical protein 0.2458 0.285 0.2821
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.8075 1 1
Onchocerca volvulus Prolyl endopeptidase homolog 0.0758 0.0687 0.0649
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0758 0.0687 1
Echinococcus multilocularis Dipeptidyl peptidase 9 0.3937 0.4733 0.4711
Echinococcus granulosus prolyl endopeptidase 0.0758 0.0687 0.0649
Loa Loa (eye worm) hypothetical protein 0.0301 0.0105 0.0065
Echinococcus multilocularis xaa pro aminopeptidase 0.071 0.0625 0.0587
Loa Loa (eye worm) RhoGAP domain-containing protein 0.0299 0.0103 0.0062
Giardia lamblia Alanyl dipeptidyl peptidase 0.0758 0.0687 1
Brugia malayi Ras association domain family 1 isoform A 0.0251 0.0041 0.0041
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.8075 1 1
Trypanosoma cruzi prolyl endopeptidase 0.0758 0.0687 0.1257
Plasmodium falciparum peptidase, putative 0.0758 0.0687 1
Brugia malayi Protein kinase domain containing protein 0.0251 0.0041 0.0041
Onchocerca volvulus Dipeptidase C homolog 0.0301 0.0105 0.0065
Trypanosoma cruzi oligopeptidase b 0.0758 0.0687 0.1257
Entamoeba histolytica hypothetical protein, conserved 0.0758 0.0687 1
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0758 0.0687 1
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.3937 0.4733 0.4711
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0299 0.0103 0.0062
Entamoeba histolytica prolyl oligopeptidase family protein 0.0758 0.0687 1
Brugia malayi protein kinase C3,putative 0.0251 0.0041 0.0041
Trypanosoma cruzi hypothetical protein, conserved 0.0758 0.0687 0.1257
Trypanosoma brucei Xaa-Pro aminopeptidase, putative 0.071 0.0625 0.1124
Onchocerca volvulus 0.0291 0.0092 0.0051
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.8075 1 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0758 0.0687 0.0649
Echinococcus granulosus raf serine:threonine protein kinase 0.7211 0.8901 0.8897
Loa Loa (eye worm) hypothetical protein 0.0301 0.0105 0.0065
Plasmodium vivax hypothetical protein, conserved 0.0758 0.0687 1
Echinococcus granulosus tyrosine protein kinase Btk29A 0.2726 0.3191 0.3163
Schistosoma mansoni serine/threonine protein kinase 0.7211 0.8901 0.8897
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0758 0.0687 0.0649
Trypanosoma cruzi hypothetical protein, conserved 0.0758 0.0687 0.1257
Echinococcus granulosus Dipeptidyl peptidase 9 0.3937 0.4733 0.4711
Schistosoma mansoni tyrosine kinase 0.2678 0.3131 0.3103
Onchocerca volvulus 0.039 0.0219 0.0179
Brugia malayi Protein kinase c protein 2 0.0251 0.0041 0.0041
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.3937 0.4733 1
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24, putative 0.071 0.0625 0.1124
Echinococcus granulosus Xaa Pro aminopeptidase 3 0.0301 0.0105 0.0065
Trypanosoma brucei prolyl oligopeptidase, putative 0.0758 0.0687 0.1257
Leishmania major aminopeptidase P1, putative,metallo-peptidase, Clan MG, Family M24 0.071 0.0625 0.1124
Loa Loa (eye worm) hypothetical protein 0.0758 0.0687 0.0649
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.3937 0.4733 1
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0758 0.0687 1
Loa Loa (eye worm) prolyl oligopeptidase 0.0758 0.0687 0.0649
Loa Loa (eye worm) hypothetical protein 0.0517 0.038 0.034
Toxoplasma gondii peptidase D, putative 0.0301 0.0105 0.017
Echinococcus granulosus guanine nucleotide exchange factor VAV2 0.0299 0.0103 0.0062
Brugia malayi Pax transcription factor protein 2 0.0291 0.0092 0.0092
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.2726 0.3191 0.3163
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.8075 1 1
Brugia malayi hypothetical protein 0.2458 0.285 0.285
Loa Loa (eye worm) TKL/RAF/RAF protein kinase 0.41 0.4941 0.492
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.3937 0.4733 1
Brugia malayi Pleckstrin Homology Domain 0.0277 0.0075 0.0075
Entamoeba histolytica prolyl oligopeptidase family protein 0.0758 0.0687 1
Brugia malayi diacylglycerol kinase 0.0251 0.0041 0.0041
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0758 0.0687 0.1257
Onchocerca volvulus 0.0277 0.0075 0.0034

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) = 11.17 uM PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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