Detailed information for compound 1123515

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 367.45 | Formula: C15H20F3NO2S2
  • H donors: 1 H acceptors: 1 LogP: 4.29 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: SCCC(CCCCC(=O)Nc1ccc(cc1)OC(F)(F)F)S
  • InChi: 1S/C15H20F3NO2S2/c16-15(17,18)21-12-7-5-11(6-8-12)19-14(20)4-2-1-3-13(23)9-10-22/h5-8,13,22-23H,1-4,9-10H2,(H,19,20)
  • InChiKey: XTNJWOPRVFAZIF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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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
Echinococcus multilocularis thioredoxin glutathione reductase 0.0054 0.2299 0.2871
Plasmodium falciparum thioredoxin reductase 0.0054 0.2299 1
Brugia malayi RNA binding protein 0.0142 0.8006 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0137 0.7701 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.2184 0.2728
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0021 0.0121 0.0157
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0021 0.0121 1
Brugia malayi glutathione reductase 0.0054 0.2299 0.2871
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.2184 0.2184
Schistosoma mansoni tar DNA-binding protein 0.0142 0.8006 0.8006
Loa Loa (eye worm) RNA binding protein 0.0142 0.8006 1
Loa Loa (eye worm) thioredoxin reductase 0.0054 0.2299 0.2762
Trypanosoma brucei trypanothione reductase 0.0054 0.2299 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0021 0.0121 0.0151
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.2184 0.2728
Echinococcus multilocularis tar DNA binding protein 0.0142 0.8006 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0.0121 1
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.0121 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0.0121 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.2184 0.2728
Brugia malayi RNA recognition motif domain containing protein 0.0142 0.8006 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0054 0.2299 0.2871
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0123 0.6806 0.8837
Brugia malayi TAR-binding protein 0.0142 0.8006 1
Leishmania major trypanothione reductase 0.0054 0.2299 1
Toxoplasma gondii exonuclease III APE 0.0021 0.0121 0.0524
Plasmodium vivax glutathione reductase, putative 0.0054 0.2299 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0019 0 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.2184 0.2617
Schistosoma mansoni tar DNA-binding protein 0.0142 0.8006 0.8006
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.0121 0.0151
Mycobacterium tuberculosis Probable oxidoreductase 0.0137 0.7701 1
Mycobacterium tuberculosis Probable reductase 0.0123 0.6806 0.8837
Schistosoma mansoni ap endonuclease 0.0021 0.0121 0.0121
Toxoplasma gondii thioredoxin reductase 0.0054 0.2299 1
Trypanosoma cruzi trypanothione reductase, putative 0.0054 0.2299 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0123 0.6806 0.8837
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.2184 0.2728
Schistosoma mansoni tar DNA-binding protein 0.0142 0.8006 0.8006
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0021 0.0121 0.0524
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0137 0.7701 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.2184 0.2184
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.2184 0.2184
Schistosoma mansoni tar DNA-binding protein 0.0142 0.8006 0.8006
Mycobacterium tuberculosis Probable dehydrogenase 0.0123 0.6806 0.8837
Loa Loa (eye worm) glutathione reductase 0.0054 0.2299 0.2762
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0123 0.6806 0.8837
Echinococcus granulosus tar DNA binding protein 0.0142 0.8006 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0.0121 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0021 0.0121 0.0151
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0021 0.0121 0.0524
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0021 0.0121 0.5
Brugia malayi Thioredoxin reductase 0.0054 0.2299 0.2871
Plasmodium falciparum glutathione reductase 0.0054 0.2299 1
Loa Loa (eye worm) TAR-binding protein 0.0142 0.8006 1
Plasmodium vivax thioredoxin reductase, putative 0.0054 0.2299 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.2184 0.2728
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0137 0.7701 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0121 0.0524
Schistosoma mansoni ap endonuclease 0.0021 0.0121 0.0121
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.0121 1
Schistosoma mansoni tar DNA-binding protein 0.0142 0.8006 0.8006
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0021 0.0121 0.0524
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0021 0.0121 0.0524
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0142 0.8006 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0123 0.6806 0.8837
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0054 0.2299 0.2985
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0121 0.0524

Activities

Activity type Activity value Assay description Source Reference
GI (functional) = 6 % Cytotoxicity against human KB cells assessed as growth inhibition at 1 ug/ml after 24 hrs by MTT assay ChEMBL. 20403695
GI (functional) = 7.27 % Cytotoxicity against human KB cells assessed as growth inhibition at 0.1 ug/ml after 24 hrs by MTT assay ChEMBL. 20403695
GI (functional) = 7.32 % Cytotoxicity against human Bel7402 cells assessed as growth inhibition at 1 ug/ml after 24 hrs by MTT assay ChEMBL. 20403695
GI (functional) = 12.58 % Cytotoxicity against human PC3 cells assessed as growth inhibition at 1 ug/ml after 24 hrs by MTT assay ChEMBL. 20403695
GI (functional) = 14.16 % Cytotoxicity against human Bel7402 cells assessed as growth inhibition at 10 ug/ml after 24 hrs by MTT assay ChEMBL. 20403695
GI (functional) = 14.94 % Cytotoxicity against human PC3 cells assessed as growth inhibition at 0.1 ug/ml after 24 hrs by MTT assay ChEMBL. 20403695
GI (functional) = 14.99 % Cytotoxicity against human KB cells assessed as growth inhibition at 10 ug/ml after 24 hrs by MTT assay ChEMBL. 20403695
GI (functional) = 17.25 % Cytotoxicity against human NCI-H460 cells assessed as growth inhibition at 0.1 ug/ml after 24 hrs by MTT assay ChEMBL. 20403695
GI (functional) = 19.12 % Cytotoxicity against human NCI-H460 cells assessed as growth inhibition at 1 ug/ml after 24 hrs by MTT assay ChEMBL. 20403695
GI (functional) = 29.23 % Cytotoxicity against human NCI-H460 cells assessed as growth inhibition at 10 ug/ml after 24 hrs by MTT assay ChEMBL. 20403695
GI (functional) = 42.46 % Cytotoxicity against human PC3 cells assessed as growth inhibition at 10 ug/ml after 24 hrs by MTT assay ChEMBL. 20403695
GI (functional) = 49.69 % Cytotoxicity against human Bel7402 cells assessed as growth inhibition at 100 ug/ml after 24 hrs by MTT assay ChEMBL. 20403695
GI (functional) = 65.14 % Cytotoxicity against human NCI-H460 cells assessed as growth inhibition at 100 ug/ml after 24 hrs by MTT assay ChEMBL. 20403695
GI (functional) = 73.33 % Cytotoxicity against human KB cells assessed as growth inhibition at 100 ug/ml after 24 hrs by MTT assay ChEMBL. 20403695
GI (functional) = 75.45 % Cytotoxicity against human PC3 cells assessed as growth inhibition at 100 ug/ml after 24 hrs by MTT assay ChEMBL. 20403695

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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