Detailed information for compound 411549

Basic information

Technical information
  • TDR Targets ID: 411549
  • Name: 9-cyclopropyl-6-fluoro-8-methoxy-7-(2-methyl- 3,4-dihydro-1H-isoquinolin-6-yl)-[1,2]thiazol o[5,4-b]quinoline-3,4-dione
  • MW: 451.513 | Formula: C24H22FN3O3S
  • H donors: 1 H acceptors: 2 LogP: 3.59 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1c(c2ccc3c(c2)CCN(C3)C)c(F)cc2c1n(C1CC1)c1c(c2=O)c(=O)[nH]s1
  • InChi: 1S/C24H22FN3O3S/c1-27-8-7-12-9-13(3-4-14(12)11-27)18-17(25)10-16-20(22(18)31-2)28(15-5-6-15)24-19(21(16)29)23(30)26-32-24/h3-4,9-10,15H,5-8,11H2,1-2H3,(H,26,30)
  • InChiKey: OQTCJBUBSYOLNB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 9-cyclopropyl-6-fluoro-8-methoxy-7-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)isothiazolo[5,4-b]quinoline-3,4-dione
  • 9-cyclopropyl-6-fluoro-8-methoxy-7-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)isothiazolo[5,4-b]quinoline-3,4-quinone

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
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0914 0.3717 0.3691
Trichomonas vaginalis glucosylceramidase, putative 0.025 0.0426 0.1046
Echinococcus granulosus DNA polymerase alpha catalytic subunit 0.0395 0.1144 0.3078
Echinococcus multilocularis DNA polymerase alpha catalytic subunit 0.0395 0.1144 0.3078
Trichomonas vaginalis glucosylceramidase, putative 0.0173 0.0044 0.0006
Trichomonas vaginalis glucosylceramidase, putative 0.025 0.0426 0.1046
Schistosoma mansoni hypothetical protein 0.0914 0.3717 1
Entamoeba histolytica hypothetical protein, conserved 0.0914 0.3717 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.2181 1 1
Loa Loa (eye worm) hypothetical protein 0.0543 0.1877 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.2181 1 1
Mycobacterium ulcerans hypothetical protein 0.1149 0.4883 0.5
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.1032 0.4304 0.4281
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0307 0.0707 0.0669
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0914 0.3717 0.3691
Trichomonas vaginalis conserved hypothetical protein 0.0914 0.3717 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0374 0.104 0.1003
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0914 0.3717 1
Trichomonas vaginalis glucosylceramidase, putative 0.025 0.0426 0.1046
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0307 0.0707 0.0669
Trichomonas vaginalis glucosylceramidase, putative 0.025 0.0426 0.1046
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0914 0.3717 1
Trichomonas vaginalis glucosylceramidase, putative 0.0173 0.0044 0.0006
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.1032 0.4304 0.4281
Trichomonas vaginalis glucosylceramidase, putative 0.025 0.0426 0.1046
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0307 0.0707 0.0669
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0914 0.3717 0.3691
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0914 0.3717 0.3691
Trypanosoma brucei mitochondrial DNA polymerase beta 0.2181 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.025 0.0426 0.1046
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0914 0.3717 0.3691
Brugia malayi DNA polymerase alpha catalytic subunit 0.032 0.0775 1
Giardia lamblia Rrm3p helicase 0.0914 0.3717 1
Onchocerca volvulus DNA polymerase alpha catalytic subunit homolog 0.0543 0.1877 0.5
Schistosoma mansoni DNA polymerase alpha catalytic subunit 0.0395 0.1144 0.3078
Toxoplasma gondii hypothetical protein 0.0352 0.0931 1
Entamoeba histolytica DNA repair and recombination protein, putative 0.0914 0.3717 0.5
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0914 0.3717 0.3691
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0307 0.0707 0.0669
Mycobacterium tuberculosis Conserved hypothetical protein 0.1149 0.4883 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0914 0.3717 0.3691
Plasmodium vivax DNA polymerase alpha, putative 0.032 0.0775 0.5
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.1032 0.4304 0.4281

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) = 61 uM Cytotoxicity against human Hep2 cell line after 72 hrs ChEMBL. 17228862
MIC (functional) = 4 ug ml-1 Antibacterial activity against methicillin-resistant Staphylococcus aureus ChEMBL. 17228862

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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