Detailed information for compound 2078007

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 452.427 | Formula: C21H23F3N4O4
  • H donors: 1 H acceptors: 6 LogP: 2.33 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(F)(F)F.Cc1cccc(n1)C(=O)N1CCc2c(CC1)ncnc2C1COCC1
  • InChi: 1S/C19H22N4O2.C2HF3O2/c1-13-3-2-4-17(22-13)19(24)23-8-5-15-16(6-9-23)20-12-21-18(15)14-7-10-25-11-14;3-2(4,5)1(6)7/h2-4,12,14H,5-11H2,1H3;(H,6,7)
  • InChiKey: LLNWSCOWVXWZAT-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 leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.7814 0.7724 0.7676
Mycobacterium tuberculosis Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK) 0.0226 0.0208 0.0102
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.8091 0.7999 1
Onchocerca volvulus Putative thymidylate kinase 0.0226 0.0208 0.0245
Trypanosoma brucei ingi protein (ORF1) 0.0043 0.0026 0.003
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.002 0.0004 0.0001
Schistosoma mansoni phosphoglucomutase 0.0035 0.0019 0.0024
Echinococcus granulosus Ribosomal protein L34a 0.0037 0.0021 0.0003
Plasmodium falciparum thymidylate kinase 0.0226 0.0208 0.0255
Trypanosoma cruzi UMP-CMP kinase, mitochondrial, putative 0.0089 0.0072 0.0087
Schistosoma mansoni dihydrofolate reductase 0.0522 0.0501 0.0648
Giardia lamblia DNA polymerase alpha subunit A 0.0036 0.002 0.08
Echinococcus multilocularis carboxylesterase 5A 0.0049 0.0032 0.0018
Brugia malayi Galactosyltransferase family protein 0.0051 0.0034 0.002
Leishmania major thymidylate kinase-like protein 0.0226 0.0208 0.0257
Trypanosoma cruzi UMP-CMP kinase, mitochondrial, putative 0.0089 0.0072 0.0087
Brugia malayi Telomerase reverse transcriptase 0.0052 0.0036 0.0023
Echinococcus multilocularis Metazoa galactosyltransferase 0.0043 0.0026 0.001
Trypanosoma cruzi thymidine kinase, putative 0.0195 0.0177 0.0218
Trypanosoma cruzi thymidine kinase, putative 0.0195 0.0177 0.0218
Schistosoma mansoni beta-14-galactosyltransferase 0.0051 0.0034 0.0044
Trypanosoma cruzi thymidylate kinase, putative 0.0226 0.0208 0.0257
Trypanosoma brucei ingi protein (ORF1) 0.0043 0.0026 0.003
Leishmania major ribonuclease H1, putative 0.0035 0.0019 0.002
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.8091 0.7999 1
Chlamydia trachomatis dihydrofolate reductase 0.0522 0.0501 1
Leishmania major thymidine kinase, putative 0.0195 0.0177 0.0218
Echinococcus multilocularis DNA polymerase alpha catalytic subunit 0.0043 0.0026 0.001
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.002 0.0004 0.0001
Loa Loa (eye worm) galactosyltransferase 0.0051 0.0034 0.0002
Mycobacterium tuberculosis Hypothetical protein 0.3717 0.3666 0.3598
Trypanosoma brucei ribonuclease H1 0.0035 0.0019 0.002
Trypanosoma cruzi ribonuclease H1, putative 0.0035 0.0019 0.002
Loa Loa (eye worm) dihydrofolate reductase 0.0522 0.0501 0.0609
Treponema pallidum thymidylate kinase (tmk) 0.0226 0.0208 1
Schistosoma mansoni phosphoglucomutase 0.0035 0.0019 0.0024
Trichomonas vaginalis thymidylate kinase, putative 0.0226 0.0208 0.056
Brugia malayi hypothetical protein 0.3717 0.3666 0.4734
Entamoeba histolytica Thymidylate kinase, putative 0.0226 0.0208 1
Giardia lamblia Thymidine kinase 0.0195 0.0177 0.8507
Mycobacterium ulcerans FAD-dependent thymidylate synthase 1.0111 1 1
Trypanosoma cruzi ribonuclease H1, putative 0.0035 0.0019 0.002
Echinococcus multilocularis acetylcholinesterase 0.0049 0.0032 0.0018
Echinococcus granulosus DNA polymerase alpha catalytic subunit 0.0043 0.0026 0.001
Schistosoma mansoni thymidylate kinase 0.0226 0.0208 0.0269
Trypanosoma brucei telomerase reverse transcriptase 0.002 0.0004 0.0001
Schistosoma mansoni thymidylate kinase 0.0226 0.0208 0.0269
Schistosoma mansoni phosphoglucomutase 0.0035 0.0019 0.0024
Loa Loa (eye worm) thymidylate kinase 0.0226 0.0208 0.0228
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0049 0.0032 0.0042
Echinococcus granulosus acetylcholinesterase 0.0049 0.0032 0.0018
Trypanosoma brucei unspecified product 0.0043 0.0026 0.003
Echinococcus multilocularis Metazoa galactosyltransferase 0.0051 0.0034 0.002
Leishmania major dihydrofolate reductase-thymidylate synthase 0.8091 0.7999 1
Trichomonas vaginalis thymidylate kinase, putative 0.0226 0.0208 0.056
Echinococcus multilocularis thymidylate kinase 0.0226 0.0208 0.0245
Giardia lamblia CDC8 0.0226 0.0208 1
Echinococcus multilocularis thymidylate synthase 0.7814 0.7724 1
Trichomonas vaginalis thymidine kinase, putative 0.0195 0.0177 0.0477
Mycobacterium tuberculosis Probable thymidylate synthase ThyX (ts) (TSase) 1.0111 1 1
Giardia lamblia Ribonuclease H 0.0035 0.0019 0.0734
Trichomonas vaginalis conserved hypothetical protein 0.3717 0.3666 1
Schistosoma mansoni beta-14-galactosyltransferase 0.0051 0.0034 0.0044
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.8091 0.7999 1
Echinococcus granulosus dihydrofolate reductase 0.0522 0.0501 0.0626
Echinococcus granulosus thymidylate synthase 0.7814 0.7724 1
Trypanosoma brucei RNA helicase, putative 0.0595 0.0574 0.0714
Toxoplasma gondii thymidylate kinase 0.0226 0.0208 0.0255
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0522 0.0501 0.0299
Schistosoma mansoni DNA polymerase alpha catalytic subunit 0.0043 0.0026 0.0034
Brugia malayi Carboxylesterase family protein 0.0049 0.0032 0.0018
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0522 0.0501 0.0398
Mycobacterium ulcerans thymidylate synthase 0.7814 0.7724 0.7676
Trichomonas vaginalis ribonuclease H1, putative 0.0035 0.0019 0.0044
Loa Loa (eye worm) thymidylate synthase 0.7814 0.7724 1
Echinococcus multilocularis Ribosomal protein L34a 0.0037 0.0021 0.0003
Brugia malayi thymidylate kinase 0.0226 0.0208 0.0246
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0026 0.003
Leishmania major hypothetical protein, conserved 0.0089 0.0072 0.0087
Leishmania major telomerase reverse transcriptase, putative 0.002 0.0004 0.0001
Brugia malayi Dihydrofolate reductase 0.0522 0.0501 0.0626
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.0226 0.0208 1
Trypanosoma cruzi thymidylate kinase, putative 0.0226 0.0208 0.0257
Trichomonas vaginalis thymidine kinase, putative 0.0195 0.0177 0.0477
Echinococcus granulosus carboxylesterase 5A 0.0049 0.0032 0.0018
Trypanosoma brucei thymidine kinase 0.0195 0.0177 0.0218
Brugia malayi Carboxylesterase family protein 0.0049 0.0032 0.0018
Brugia malayi dihydrofolate reductase family protein 0.0522 0.0501 0.0626
Echinococcus granulosus acetylcholinesterase 0.0049 0.0032 0.0018
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0522 0.0501 0.0299
Trypanosoma brucei thymidylate kinase, putative 0.0226 0.0208 0.0257
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.8091 0.7999 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.3717 0.3666 0.4582
Onchocerca volvulus 0.7814 0.7724 1
Echinococcus multilocularis dihydrofolate reductase 0.0522 0.0501 0.0626
Schistosoma mansoni hypothetical protein 0.0226 0.0208 0.0269
Plasmodium vivax DNA polymerase alpha, putative 0.0035 0.0018 0.0019
Onchocerca volvulus Telomerase reverse transcriptase homolog 0.008 0.0063 0.0058
Echinococcus granulosus Metazoa galactosyltransferase 0.0051 0.0034 0.002
Loa Loa (eye worm) hypothetical protein 0.0059 0.0042 0.0013
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.7814 0.7724 0.77
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.8091 0.7999 1
Plasmodium vivax thymidylate kinase, putative 0.0226 0.0208 0.0255
Trichomonas vaginalis thymidine kinase, putative 0.0195 0.0177 0.0477
Toxoplasma gondii DNA polymerase (pol2) superfamily protein 0.0035 0.0018 0.0019
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0043 0.0026 0.003
Onchocerca volvulus DNA polymerase alpha catalytic subunit homolog 0.0059 0.0042 0.0031
Echinococcus granulosus thymidylate kinase 0.0226 0.0208 0.0245
Brugia malayi thymidylate synthase 0.7814 0.7724 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.7814 0.7724 1
Schistosoma mansoni hypothetical protein 0.0595 0.0574 0.0743
Echinococcus multilocularis acetylcholinesterase 0.0049 0.0032 0.0018
Trypanosoma brucei thymidylate kinase, putative 0.0226 0.0208 0.0257
Toxoplasma gondii ribonuclease HI protein 0.0035 0.0019 0.0019

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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