Detailed information for compound 47626

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 417.381 | Formula: C21H18F3N3O3
  • H donors: 2 H acceptors: 3 LogP: 1.34 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: FCC1NCCN(C1)c1cc2c(cc1F)c(=O)c(cn2c1ccc(cc1)F)C(=O)O
  • InChi: 1S/C21H18F3N3O3/c22-9-13-10-26(6-5-25-13)19-8-18-15(7-17(19)24)20(28)16(21(29)30)11-27(18)14-3-1-12(23)2-4-14/h1-4,7-8,11,13,25H,5-6,9-10H2,(H,29,30)
  • InChiKey: DNKSGIWPLHFKSS-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
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0368 0.7433 0.6532
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0478 1 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0478 1 1
Echinococcus granulosus geminin 0.0171 0.2892 0.2892
Loa Loa (eye worm) thymidylate synthase 0.0478 1 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0478 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0301 0.5893 0.5842
Brugia malayi hypoxia-induced factor 1 0.0152 0.2451 0.2451
Trypanosoma brucei RNA helicase, putative 0.0219 0.3995 0.2275
Brugia malayi hypothetical protein 0.0165 0.2746 0.2746
Echinococcus multilocularis geminin 0.0171 0.2892 0.2892
Entamoeba histolytica fatty acid elongase, putative 0.0048 0.0035 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0478 1 1
Schistosoma mansoni hypothetical protein 0.0219 0.3995 0.3995
Schistosoma mansoni aryl hydrocarbon receptor 0.0049 0.0068 0.0068
Onchocerca volvulus 0.0478 1 0.5
Mycobacterium tuberculosis Hypothetical protein 0.0228 0.4197 0.216
Schistosoma mansoni single-minded 0.0049 0.0068 0.0068
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0478 1 1
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0368 0.7433 0.6532
Entamoeba histolytica fatty acid elongase, putative 0.0048 0.0035 0.5
Loa Loa (eye worm) hypothetical protein 0.0165 0.2746 0.2746
Entamoeba histolytica fatty acid elongase, putative 0.0048 0.0035 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0048 0.0035 0.5
Mycobacterium ulcerans thymidylate synthase 0.0478 1 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0478 1 0.5
Echinococcus multilocularis thymidylate synthase 0.0478 1 1
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0368 0.7433 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0228 0.4197 0.5
Brugia malayi hypothetical protein 0.0228 0.4197 0.4197
Leishmania major mitochondrial DNA polymerase beta 0.0301 0.5893 0.4717
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0478 1 1
Schistosoma mansoni hypothetical protein 0.0171 0.2892 0.2892
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0142 0.2226 0.2128
Echinococcus granulosus thymidylate synthase 0.0478 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0228 0.4197 0.4124
Brugia malayi PAS domain containing protein 0.0049 0.0068 0.0068
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0478 1 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0478 1 1
Chlamydia trachomatis oxoacyl-ACP synthase III 0.0368 0.7433 0.5
Loa Loa (eye worm) hypoxia-induced factor 1 0.0152 0.2451 0.2451
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0368 0.7433 0.6532
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0301 0.5893 0.4717
Entamoeba histolytica fatty acid elongase, putative 0.0048 0.0035 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0368 0.7433 0.6532
Schistosoma mansoni hypothetical protein 0.0171 0.2892 0.2892
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0301 0.5893 0.5842

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 0.25 ug ml-1 In vitro minimal inhibitory concentration against Escherichia coli ATCC 25922 (Ec(A)) ChEMBL. 2104934
MIC (functional) = 0.25 ug ml-1 In vitro minimal inhibitory concentration against Escherichia coli #311 (Ec(B)) ChEMBL. 2104934
MIC (functional) = 0.25 ug ml-1 In vitro minimal inhibitory concentration against Enterobacter cloacae VGH-84-39 (Et(c)) ChEMBL. 2104934
MIC (functional) = 0.25 ug ml-1 In vitro minimal inhibitory concentration against Staphylococcus aureus Smith (MP) (Sa(A)) ChEMBL. 2104934
MIC (functional) = 0.25 ug ml-1 In vitro minimal inhibitory concentration against Escherichia coli ATCC 25922 (Ec(A)) ChEMBL. 2104934
MIC (functional) = 0.25 ug ml-1 In vitro minimal inhibitory concentration against Escherichia coli #311 (Ec(B)) ChEMBL. 2104934
MIC (functional) = 0.5 ug ml-1 In vitro minimal inhibitory concentration against Staphylococcus aureus ATCC 29213 (Sa(B)) ChEMBL. 2104934
MIC (functional) = 1 ug ml-1 In vitro minimal inhibitory concentration against Morganella morganii CMC-84-39(Mn) ChEMBL. 2104934
MIC (functional) = 4 ug ml-1 In vitro minimal inhibitory concentration Streptococcus faecalis VGH-84 (Sf(V)) ChEMBL. 2104934
MIC (functional) = 4 ug ml-1 In vitro minimal inhibitory concentration against Streptococcus faecalis UCI-85 (Sf(U)) ChEMBL. 2104934
MIC (functional) = 8 ug ml-1 In vitro minimal inhibitory concentration against Pseudomonoas aeruginosa 12-4-4 (Pa) ChEMBL. 2104934

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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