Detailed information for compound 2078006

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 440.42 | Formula: C19H23F3N6O3
  • H donors: 1 H acceptors: 6 LogP: -1.74 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(F)(F)F.O=C1N(CCC21CCN(CC2)Cc1nccn1C)c1cncnc1
  • InChi: 1S/C17H22N6O.C2HF3O2/c1-21-9-5-20-15(21)12-22-6-2-17(3-7-22)4-8-23(16(17)24)14-10-18-13-19-11-14;3-2(4,5)1(6)7/h5,9-11,13H,2-4,6-8,12H2,1H3;(H,6,7)
  • InChiKey: CIGPBWUKUUBRGZ-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
Leishmania major hypothetical protein, conserved 0.0089 0.0072 0.0088
Trypanosoma cruzi DNA polymerase I alpha catalytic subunit, putative 0.0019 0.0003 0.0001
Echinococcus multilocularis Ribosomal protein L34a 0.0037 0.0021 0.0025
Plasmodium vivax thymidylate kinase, putative 0.0226 0.0208 0.0255
Trypanosoma brucei unspecified product 0.0024 0.0008 0.0008
Trypanosoma brucei ingi protein (ORF1) 0.0024 0.0008 0.0008
Mycobacterium ulcerans thymidylate synthase 0.7814 0.7724 0.7676
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.7814 0.7724 0.77
Echinococcus granulosus Ribosomal protein L34a 0.0037 0.0021 0.0025
Echinococcus multilocularis carboxylesterase 5A 0.0049 0.0032 0.004
Echinococcus granulosus dihydrofolate reductase 0.0522 0.0501 0.0646
Schistosoma mansoni hypothetical protein 0.0532 0.0511 0.0661
Brugia malayi dihydrofolate reductase family protein 0.0522 0.0501 0.0646
Trypanosoma cruzi thymidylate kinase, putative 0.0226 0.0208 0.0257
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.8091 0.7999 1
Brugia malayi Galactosyltransferase family protein 0.0051 0.0034 0.0042
Toxoplasma gondii RNA-directed DNA polymerase 0.002 0.0004 0.0002
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.3717 0.3666 0.4582
Brugia malayi thymidylate synthase 0.7814 0.7724 1
Loa Loa (eye worm) dihydrofolate reductase 0.0522 0.0501 0.0609
Mycobacterium tuberculosis Probable thymidylate synthase ThyX (ts) (TSase) 1.0111 1 1
Trichomonas vaginalis thymidine kinase, putative 0.0195 0.0177 0.0479
Echinococcus granulosus thymidylate synthase 0.7814 0.7724 1
Leishmania major thymidylate kinase-like protein 0.0226 0.0208 0.0257
Leishmania major dihydrofolate reductase-thymidylate synthase 0.8091 0.7999 1
Schistosoma mansoni beta-14-galactosyltransferase 0.0051 0.0034 0.0044
Echinococcus granulosus acetylcholinesterase 0.0049 0.0032 0.004
Echinococcus multilocularis Metazoa galactosyltransferase 0.0043 0.0026 0.0032
Trypanosoma brucei thymidylate kinase, putative 0.0226 0.0208 0.0257
Toxoplasma gondii thymidylate kinase 0.0226 0.0208 0.0257
Brugia malayi Carboxylesterase family protein 0.0049 0.0032 0.004
Trypanosoma brucei RNA helicase, putative 0.0532 0.0511 0.0636
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.002 0.0004 0.0002
Echinococcus multilocularis thymidylate kinase 0.0226 0.0208 0.0267
Loa Loa (eye worm) thymidylate synthase 0.7814 0.7724 1
Onchocerca volvulus 0.7814 0.7724 1
Trichomonas vaginalis thymidine kinase, putative 0.0195 0.0177 0.0479
Trichomonas vaginalis thymidylate kinase, putative 0.0226 0.0208 0.0562
Brugia malayi thymidylate kinase 0.0226 0.0208 0.0267
Brugia malayi DNA polymerase alpha catalytic subunit 0.0035 0.0018 0.0022
Loa Loa (eye worm) hypothetical protein 0.0059 0.0042 0.0013
Leishmania major telomerase reverse transcriptase, putative 0.002 0.0004 0.0002
Onchocerca volvulus Telomerase reverse transcriptase homolog 0.0079 0.0062 0.0078
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.7814 0.7724 0.7676
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.8091 0.7999 1
Echinococcus granulosus Metazoa galactosyltransferase 0.0051 0.0034 0.0042
Onchocerca volvulus DNA polymerase alpha catalytic subunit homolog 0.0059 0.0042 0.0052
Echinococcus multilocularis dihydrofolate reductase 0.0522 0.0501 0.0646
Echinococcus multilocularis thymidylate synthase 0.7814 0.7724 1
Entamoeba histolytica Thymidylate kinase, putative 0.0226 0.0208 1
Trichomonas vaginalis thymidylate kinase, putative 0.0226 0.0208 0.0562
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.8091 0.7999 1
Brugia malayi hypothetical protein 0.3717 0.3666 0.4745
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0019 0.0003 0.0002
Echinococcus multilocularis acetylcholinesterase 0.0049 0.0032 0.004
Brugia malayi Dihydrofolate reductase 0.0522 0.0501 0.0646
Schistosoma mansoni dihydrofolate reductase 0.0522 0.0501 0.0648
Trypanosoma brucei thymidylate kinase, putative 0.0226 0.0208 0.0257
Trichomonas vaginalis thymidine kinase, putative 0.0195 0.0177 0.0479
Echinococcus granulosus acetylcholinesterase 0.0049 0.0032 0.004
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0049 0.0032 0.0042
Trypanosoma brucei thymidine kinase 0.0195 0.0177 0.0219
Schistosoma mansoni thymidylate kinase 0.0226 0.0208 0.0269
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0522 0.0501 0.0398
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.8091 0.7999 1
Trichomonas vaginalis DNA polymerase II, putative 0.0019 0.0003 0.0002
Giardia lamblia DNA polymerase alpha subunit A 0.0036 0.002 0.0882
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0522 0.0501 0.0299
Plasmodium falciparum thymidylate kinase 0.0226 0.0208 0.0255
Schistosoma mansoni phosphoglucomutase 0.0018 0.0002 0.0002
Trypanosoma cruzi thymidine kinase, putative 0.0195 0.0177 0.0219
Echinococcus multilocularis Metazoa galactosyltransferase 0.0051 0.0034 0.0042
Leishmania major thymidine kinase, putative 0.0195 0.0177 0.0219
Schistosoma mansoni beta-14-galactosyltransferase 0.0051 0.0034 0.0044
Brugia malayi Carboxylesterase family protein 0.0049 0.0032 0.004
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0024 0.0008 0.0008
Echinococcus multilocularis DNA polymerase alpha catalytic subunit 0.0043 0.0026 0.0032
Brugia malayi Telomerase reverse transcriptase 0.0052 0.0036 0.0044
Giardia lamblia CDC8 0.0226 0.0208 1
Trypanosoma cruzi UMP-CMP kinase, mitochondrial, putative 0.0089 0.0072 0.0088
Toxoplasma gondii DNA polymerase (pol2) superfamily protein 0.0035 0.0018 0.0021
Trypanosoma brucei ingi protein (ORF1) 0.0024 0.0008 0.0008
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0522 0.0501 0.0299
Trypanosoma cruzi UMP-CMP kinase, mitochondrial, putative 0.0089 0.0072 0.0088
Loa Loa (eye worm) thymidylate kinase 0.0226 0.0208 0.0228
Schistosoma mansoni phosphoglucomutase 0.0018 0.0002 0.0002
Treponema pallidum thymidylate kinase (tmk) 0.0226 0.0208 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.8091 0.7999 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.7814 0.7724 1
Echinococcus granulosus DNA polymerase alpha catalytic subunit 0.0043 0.0026 0.0032
Echinococcus granulosus thymidylate kinase 0.0226 0.0208 0.0267
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.0226 0.0208 1
Trypanosoma brucei telomerase reverse transcriptase 0.002 0.0004 0.0002
Onchocerca volvulus Putative thymidylate kinase 0.0226 0.0208 0.0267
Echinococcus multilocularis acetylcholinesterase 0.0049 0.0032 0.004
Plasmodium vivax DNA polymerase alpha, putative 0.0035 0.0018 0.0019
Mycobacterium tuberculosis Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK) 0.0226 0.0208 0.0102
Leishmania major DNA polymerase I alpha catalytic subunit, putative 0.0019 0.0003 0.0001
Mycobacterium ulcerans FAD-dependent thymidylate synthase 1.0111 1 1
Echinococcus granulosus carboxylesterase 5A 0.0049 0.0032 0.004
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.002 0.0004 0.0002
Trypanosoma cruzi thymidylate kinase, putative 0.0226 0.0208 0.0257
Mycobacterium tuberculosis Hypothetical protein 0.3717 0.3666 0.3598
Giardia lamblia Thymidine kinase 0.0195 0.0177 0.852
Schistosoma mansoni thymidylate kinase 0.0226 0.0208 0.0269
Trypanosoma brucei DNA polymerase alpha catalytic subunit 0.0019 0.0003 0.0001
Schistosoma mansoni hypothetical protein 0.0226 0.0208 0.0269
Giardia lamblia Telomerase catalytic subunit 0.002 0.0004 0.0089
Chlamydia trachomatis dihydrofolate reductase 0.0522 0.0501 1
Trypanosoma brucei hypothetical protein, conserved 0.0024 0.0008 0.0008
Trichomonas vaginalis conserved hypothetical protein 0.3717 0.3666 1
Loa Loa (eye worm) galactosyltransferase 0.0051 0.0034 0.0002
Schistosoma mansoni phosphoglucomutase 0.0018 0.0002 0.0002
Trypanosoma cruzi thymidine kinase, putative 0.0195 0.0177 0.0219
Schistosoma mansoni DNA polymerase alpha catalytic subunit 0.0043 0.0026 0.0034

Activities

No activities found for this compound.

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.

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