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  

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
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0301 0.5893 0.5842
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0478 1 1
Leishmania major mitochondrial DNA polymerase beta 0.0301 0.5893 0.4717
Echinococcus granulosus geminin 0.0171 0.2892 0.2892
Mycobacterium tuberculosis Hypothetical protein 0.0228 0.4197 0.216
Schistosoma mansoni hypothetical protein 0.0219 0.3995 0.3995
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0478 1 1
Schistosoma mansoni hypothetical protein 0.0171 0.2892 0.2892
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0368 0.7433 0.6532
Chlamydia trachomatis oxoacyl-ACP synthase III 0.0368 0.7433 0.5
Echinococcus granulosus thymidylate synthase 0.0478 1 1
Entamoeba histolytica fatty acid elongase, putative 0.0048 0.0035 0.5
Trypanosoma brucei RNA helicase, putative 0.0219 0.3995 0.2275
Loa Loa (eye worm) thymidylate synthase 0.0478 1 1
Brugia malayi hypothetical protein 0.0165 0.2746 0.2746
Echinococcus multilocularis geminin 0.0171 0.2892 0.2892
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0368 0.7433 0.6532
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0142 0.2226 0.2128
Schistosoma mansoni aryl hydrocarbon receptor 0.0049 0.0068 0.0068
Onchocerca volvulus 0.0478 1 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0048 0.0035 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0048 0.0035 0.5
Loa Loa (eye worm) hypothetical protein 0.0165 0.2746 0.2746
Brugia malayi PAS domain containing protein 0.0049 0.0068 0.0068
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0368 0.7433 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0301 0.5893 0.5842
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0478 1 1
Schistosoma mansoni single-minded 0.0049 0.0068 0.0068
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0301 0.5893 0.4717
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0478 1 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0478 1 1
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0368 0.7433 0.6532
Schistosoma mansoni hypothetical protein 0.0171 0.2892 0.2892
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0478 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0478 1 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0478 1 1
Brugia malayi hypothetical protein 0.0228 0.4197 0.4197
Entamoeba histolytica fatty acid elongase, putative 0.0048 0.0035 0.5
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0368 0.7433 0.6532
Trichomonas vaginalis conserved hypothetical protein 0.0228 0.4197 0.5
Loa Loa (eye worm) hypoxia-induced factor 1 0.0152 0.2451 0.2451
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0228 0.4197 0.4124
Entamoeba histolytica fatty acid elongase, putative 0.0048 0.0035 0.5
Brugia malayi hypoxia-induced factor 1 0.0152 0.2451 0.2451
Echinococcus multilocularis thymidylate synthase 0.0478 1 1
Mycobacterium ulcerans thymidylate synthase 0.0478 1 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0478 1 0.5

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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