Detailed information for compound 1806751

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 621.459 | Formula: C24H25Cl2F3N6O4S
  • H donors: 2 H acceptors: 5 LogP: 6.47 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1cc(C)c(c(c1)C(=O)NC(CS(=O)(=N)C)(C)C)NC(=O)c1cc(nn1c1ncccc1Cl)OCC(F)(F)F
  • InChi: 1S/C24H25Cl2F3N6O4S/c1-13-8-14(25)9-15(21(36)33-23(2,3)12-40(4,30)38)19(13)32-22(37)17-10-18(39-11-24(27,28)29)34-35(17)20-16(26)6-5-7-31-20/h5-10,30H,11-12H2,1-4H3,(H,32,37)(H,33,36)
  • InChiKey: SMLISCSLTOAOSJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Loa Loa (eye worm) hypothetical protein 0.0092 0.4179 0.4179
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0188 1 0.5
Mycobacterium leprae Probable phosphoglycerate kinase Pgk 0.0188 1 1
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0092 0.4179 0.4008
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0083 0.3643 0.1174
Wolbachia endosymbiont of Brugia malayi phosphoglycerate kinase 0.0188 1 1
Brugia malayi MH2 domain containing protein 0.0132 0.6603 0.6503
Brugia malayi Bromodomain containing protein 0.0083 0.3635 0.3448
Loa Loa (eye worm) hypothetical protein 0.018 0.9533 0.9533
Mycobacterium ulcerans phosphoglycerate kinase 0.0188 1 1
Leishmania major phosphoglycerate kinase C, glycosomal 0.0188 1 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.004 0.1023 0.0907
Schistosoma mansoni single-minded 0.0054 0.1873 0.1873
Mycobacterium ulcerans putative regulatory protein 0.004 0.1028 0.086
Loa Loa (eye worm) hypoxia-induced factor 1 0.0166 0.8687 0.8687
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0025 0.0128 0.0128
Trypanosoma brucei phosphoglycerate kinase, putative 0.0069 0.2798 0.2663
Leishmania major phosphoglycerate kinase B, cytosolic 0.0188 1 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0066 0.2612 0.2517
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0083 0.3643 0.1174
Leishmania major PAS-domain containing phosphoglycerate kinase, putative 0.0083 0.3643 0.3524
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0188 1 1
Trypanosoma brucei phosphoglycerate kinase 0.0188 1 1
Onchocerca volvulus 0.0092 0.4179 1
Echinococcus granulosus L aminoadipate semialdehyde 0.0092 0.4179 0.4104
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.004 0.1023 0.0907
Plasmodium falciparum phosphoglycerate kinase 0.0188 1 1
Brugia malayi Bromodomain containing protein 0.0042 0.1181 0.0922
Loa Loa (eye worm) hypothetical protein 0.0047 0.1472 0.1472
Echinococcus multilocularis phosphoglycerate kinase 1 0.0188 1 1
Echinococcus granulosus single minded 2 0.004 0.1028 0.0912
Echinococcus multilocularis L aminoadipate semialdehyde 0.0092 0.4179 0.4104
Echinococcus granulosus phosphoglycerate kinase 1 0.0188 1 1
Schistosoma mansoni phosphoglycerate kinase 0.0188 1 1
Entamoeba histolytica phosphoglycerate kinase, putative 0.0188 1 1
Plasmodium vivax phosphoglycerate kinase, putative 0.0188 1 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.1186 0.1186
Schistosoma mansoni bromodomain containing protein 0.007 0.2852 0.2852
Treponema pallidum phosphoglycerate kinase 0.0188 1 1
Schistosoma mansoni phosphoglycerate kinase 0.0188 1 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.3349 0.3349
Brugia malayi hypoxia-induced factor 1 0.0166 0.8687 0.8649
Toxoplasma gondii phosphoglycerate kinase PGKII 0.0188 1 1
Brugia malayi hypothetical protein 0.018 0.9533 0.9519
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0188 1 1
Echinococcus multilocularis transfer RNA-Lys 0.004 0.1028 0.0912
Giardia lamblia Phosphoglycerate kinase 0.0188 1 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0066 0.2612 0.2517
Chlamydia trachomatis phosphoglycerate kinase 0.0188 1 1
Toxoplasma gondii phosphoglycerate kinase PGKI 0.0188 1 1
Brugia malayi Phosphoglycerate kinase 0.0069 0.2798 0.2586
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0188 1 0.5
Schistosoma mansoni aryl hydrocarbon receptor 0.0054 0.1873 0.1873
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0092 0.4179 0.4179
Loa Loa (eye worm) hypothetical protein 0.0045 0.1344 0.1344
Trypanosoma brucei phosphoglycerate kinase 0.0069 0.2798 0.2663
Loa Loa (eye worm) hypothetical protein 0.0188 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0132 0.6603 0.6603
Mycobacterium tuberculosis Probable phosphoglycerate kinase Pgk 0.0188 1 1
Brugia malayi PAS domain containing protein 0.0054 0.1873 0.1634
Trypanosoma brucei phosphoglycerate kinase 0.0188 1 1
Brugia malayi bHLH-PAS transcription factor 0.004 0.1028 0.0764
Loa Loa (eye worm) MH2 domain-containing protein 0.0132 0.6603 0.6603

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) Displacement of [3H]-Tritium-N-(4-chloro-2-methyl-6-(methylcarbamoyl)phenyl)-1-(3-chloropyridin-2-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide from Spodoptera littoralis ryanodine receptor ChEMBL. 22552196
IC50 (binding) Displacement of [3H]-Tritium-N-(4-chloro-2-methyl-6-(methylcarbamoyl)phenyl)-1-(3-chloropyridin-2-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide from Myzus persicae (green peach aphid) ryanodine receptor ChEMBL. 22552196

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.