Detailed information for compound 268779

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 389.396 | Formula: C20H21F2N3O3
  • H donors: 1 H acceptors: 3 LogP: 0.95 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cc2c(=O)c(cn(c2c(c1N1CCN2CCC1CC2)F)C1CC1)C(=O)O
  • InChi: 1S/C20H21F2N3O3/c21-15-9-13-17(25(11-1-2-11)10-14(19(13)26)20(27)28)16(22)18(15)24-8-7-23-5-3-12(24)4-6-23/h9-12H,1-8H2,(H,27,28)
  • InChiKey: HCRNJXIEMBGDLV-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
Schistosoma mansoni microtubule-associated protein tau 0.067 1 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0084 0.0769 0.0891
Echinococcus multilocularis thioredoxin glutathione reductase 0.0037 0.0036 0.0036
Mycobacterium tuberculosis Probable reductase 0.0084 0.0769 0.0891
Mycobacterium leprae Probable UDP-N-acetylglucosamine pyrophosphorylase GlmU 0.0564 0.8339 1
Leishmania major trypanothione reductase 0.0037 0.0028 0.5
Echinococcus granulosus thioredoxin glutathione reductase 0.0037 0.0036 0.0036
Treponema pallidum licC protein (licC) 0.0103 0.108 0.5
Plasmodium vivax glutathione reductase, putative 0.0037 0.0028 0.5
Toxoplasma gondii eukaryotic initiation factor-2B, gamma subunit, putative 0.0103 0.108 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0084 0.0769 0.0891
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0084 0.0769 0.0891
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0093 0.0916 0.0194
Trypanosoma brucei trypanothione reductase 0.0037 0.0028 0.5
Mycobacterium ulcerans bifunctional N-acetylglucosamine-1-phosphate uridyltransferase/glucosamine-1-phosphate acetyltransferase 0.0564 0.8339 1
Entamoeba histolytica hypothetical protein 0.0035 0 0.5
Loa Loa (eye worm) thioredoxin reductase 0.0037 0.0028 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0103 0.108 0.1265
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0084 0.0769 0.0891
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0093 0.0916 0.1069
Mycobacterium tuberculosis Conserved hypothetical protein 0.0103 0.108 0.1265
Plasmodium vivax thioredoxin reductase, putative 0.0037 0.0028 0.5
Brugia malayi Thioredoxin reductase 0.0037 0.0028 1
Brugia malayi glutathione reductase 0.0037 0.0028 1
Echinococcus multilocularis microtubule associated protein 2 0.067 1 1
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine pyrophosphorylase GlmU 0.0564 0.8339 1
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.0564 0.8339 0.5
Trypanosoma cruzi trypanothione reductase, putative 0.0037 0.0028 0.5
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0093 0.0916 0.1069
Plasmodium falciparum thioredoxin reductase 0.0037 0.0028 0.5
Entamoeba histolytica hypothetical protein 0.0035 0 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0093 0.0916 0.1069
Mycobacterium tuberculosis Probable dehydrogenase 0.0084 0.0769 0.0891
Loa Loa (eye worm) glutathione reductase 0.0037 0.0028 0.5
Entamoeba histolytica hypothetical protein 0.0035 0 0.5
Entamoeba histolytica hypothetical protein 0.0035 0 0.5
Plasmodium falciparum glutathione reductase 0.0037 0.0028 0.5

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 0.002 ug ml-1 In vitro antibacterial activity against aerobically grown Pasteurella multocida (59A006) ChEMBL. 1311762
MIC (functional) = 0.01 ug ml-1 In vitro antibacterial activity against aerobically grown Escherichia coli (51A538) ChEMBL. 1311762
MIC (functional) = 0.01 ug ml-1 In vitro antibacterial activity against Aerobically grown Pasteurella haemolytica (59B018) ChEMBL. 1311762
MIC (functional) = 0.01 ug ml-1 In vitro antibacterial activity against aerobically grown Salmonella choleraesuis (58B015) ChEMBL. 1311762
MIC (functional) = 0.01 ug ml-1 In vitro antibacterial activity against anaerobically grown Actinobacillus pleuropneumoniae (54B004) ChEMBL. 1311762
MIC (functional) = 0.01 ug ml-1 In vitro antibacterial activity against aerobically grown Escherichia coli (51A538) ChEMBL. 1311762
MIC (functional) = 0.05 ug ml-1 In vitro antibacterial activity against aerobically grown Staphylococcus aureus (54B004) ChEMBL. 1311762
MIC (functional) = 0.1 ug ml-1 In vitro antibacterial activity against anaerobically grown Bacteroides vulgatus (78D029) ChEMBL. 1311762
MIC (functional) = 0.1 ug ml-1 In vitro antibacterial activity against anaerobically grown Clostridium perfringens (10A009) ChEMBL. 1311762
MIC (functional) = 0.39 ug ml-1 In vitro antibacterial activity against aerobically grown Bordetella bronchiseptica (73A009) ChEMBL. 1311762
MIC (functional) = 0.39 ug ml-1 In vitro antibacterial activity against anaerobically grown Actinomyces pyogenes (14D002) ChEMBL. 1311762
MIC (functional) = 0.39 ug ml-1 E. coli DNA cleavage endpoint value which is the minimum amount required (in micro g/mL) to induce detectable cleavage of supercoiled pBR322 substrate to linear form (gyrase) ChEMBL. 1311762
MIC (functional) = 0.39 ug ml-1 E. coli DNA cleavage endpoint value which is the minimum amount required (in micro g/mL) to induce detectable cleavage of supercoiled pBR322 substrate to linear form (gyrase) ChEMBL. 1311762
MIC (functional) = 0.78 ug ml-1 In vitro evaluation for antibacterial activity against anaerobically grown Treponema hyodysenteriae (94A007) ChEMBL. 1311762

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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