Detailed information for compound 1255490

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 319.311 | Formula: C14H10FN3O3S
  • H donors: 2 H acceptors: 3 LogP: 1.66 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)CNC(=O)c1nc2sccn2c(=O)c1O
  • InChi: 1S/C14H10FN3O3S/c15-9-3-1-8(2-4-9)7-16-12(20)10-11(19)13(21)18-5-6-22-14(18)17-10/h1-6,19H,7H2,(H,16,20)
  • InChiKey: RXYYRRSOJTZIDP-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
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0523 0.1763
Echinococcus granulosus thioredoxin glutathione reductase 0.0047 0.254 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0108 0.6906 0.8837
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.0523 1
Echinococcus multilocularis dna polymerase kappa 0.0019 0.0523 0.0943
Plasmodium falciparum thioredoxin reductase 0.0047 0.254 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0523 0.1763
Echinococcus granulosus dna polymerase eta 0.0019 0.0523 0.0943
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0019 0.0523 0.0943
Mycobacterium tuberculosis Probable oxidoreductase 0.012 0.7773 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0108 0.6906 0.8837
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0523 0.1763
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.012 0.7773 1
Trypanosoma brucei unspecified product 0.0019 0.0523 0.1763
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0108 0.6906 0.8837
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0047 0.254 0.2985
Schistosoma mansoni terminal deoxycytidyl transferase 0.0019 0.0523 0.0217
Entamoeba histolytica hypothetical protein 0.0036 0.1725 1
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.1725 0.1458
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.012 0.7773 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0523 0.0943
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0523 0.1763
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0019 0.0523 0.0943
Brugia malayi hypothetical protein 0.0036 0.1725 0.6792
Plasmodium vivax thioredoxin reductase, putative 0.0047 0.254 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0016 0.0313 0.5
Treponema pallidum NADH oxidase 0.0016 0.0313 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0523 0.1763
Echinococcus multilocularis thioredoxin glutathione reductase 0.0047 0.254 1
Trypanosoma brucei DNA polymerase eta, putative 0.0019 0.0523 0.1763
Loa Loa (eye worm) glutathione reductase 0.0047 0.254 1
Schistosoma mansoni hypothetical protein 0.0036 0.1725 0.1458
Plasmodium vivax glutathione reductase, putative 0.0047 0.254 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.1725 0.6341
Trypanosoma cruzi trypanothione reductase, putative 0.0047 0.254 1
Echinococcus granulosus dna polymerase kappa 0.0019 0.0523 0.0943
Trichomonas vaginalis DNA polymerase eta, putative 0.0019 0.0523 1
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0523 0.206
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0523 0.1763
Leishmania major DNA polymerase eta, putative 0.0019 0.0523 0.0943
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.1725 0.6341
Brugia malayi glutathione reductase 0.0047 0.254 1
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0523 0.206
Mycobacterium tuberculosis Conserved hypothetical protein 0.0019 0.0523 0.0281
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0019 0.0523 0.0217
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0019 0.0523 0.0281
Brugia malayi Thioredoxin reductase 0.0047 0.254 1
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0523 0.1763
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0108 0.6906 0.8837
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0019 0.0523 0.0943
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0108 0.6906 0.8837
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.012 0.7773 1
Toxoplasma gondii thioredoxin reductase 0.0047 0.254 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0523 0.1763
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0016 0.0313 0.0906
Trypanosoma cruzi DNA polymerase eta, putative 0.0019 0.0523 0.0943
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0523 0.0943
Entamoeba histolytica hypothetical protein 0.0036 0.1725 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0523 0.0943
Trypanosoma brucei trypanothione reductase 0.0047 0.254 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0016 0.0313 0.0906
Echinococcus multilocularis dna polymerase eta 0.0019 0.0523 0.0943
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0016 0.0313 0.0906
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0523 0.0943
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0523 0.1763
Giardia lamblia DINP protein human, muc B family 0.0019 0.0523 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0016 0.0313 0.1234
Schistosoma mansoni DNA polymerase eta 0.0019 0.0523 0.0217
Loa Loa (eye worm) thioredoxin reductase 0.0047 0.254 1
Entamoeba histolytica hypothetical protein 0.0036 0.1725 1
Leishmania major DNA polymerase kappa, putative 0.0019 0.0523 0.0943
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0.0313 0.5
Entamoeba histolytica hypothetical protein 0.0036 0.1725 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0019 0.0523 1
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.0523 1
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0016 0.0313 0.0906
Mycobacterium tuberculosis Probable reductase 0.0108 0.6906 0.8837
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0523 0.1763
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0523 0.1763
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0523 0.1763
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0523 0.1763
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0.0313 0.5
Leishmania major trypanothione reductase 0.0047 0.254 1
Plasmodium falciparum glutathione reductase 0.0047 0.254 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 33.25 uM Inhibition of HIV1 integrase 3'-strand transfer ChEMBL. 20727748

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.