Detailed information for compound 207177

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 300.399 | Formula: C17H24N4O
  • H donors: 2 H acceptors: 2 LogP: 3.36 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1c(CC)cc(cc1CC)Cc1cnc(nc1N)N
  • InChi: 1S/C17H24N4O/c1-4-12-7-11(8-13(5-2)15(12)22-6-3)9-14-10-20-17(19)21-16(14)18/h7-8,10H,4-6,9H2,1-3H3,(H4,18,19,20,21)
  • InChiKey: SQJSOPAMKIMPBC-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Neisseria gonorrhoeae Dihydrofolate reductase Starlite/ChEMBL References
Escherichia coli Dihydrofolate reductase Starlite/ChEMBL References
Plasmodium berghei bifunctional dihydrofolate reductase-thymidylate synthase, putative Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania donovani dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Brugia malayi Dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Candida albicans dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Candida albicans Thymidylate synthase capable of functional substitution for S. cerevisiae CDC21 (YOR074C) Get druggable targets OG5_127385 All targets in OG5_127385
Babesia bovis dihydrofolate reductase/thymidilate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium berghei bifunctional dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Brugia malayi dihydrofolate reductase family protein Get druggable targets OG5_128410 All targets in OG5_128410
Loa Loa (eye worm) dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Echinococcus multilocularis dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Candida albicans hypothetical protein Get druggable targets OG5_128410 All targets in OG5_128410
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Schistosoma japonicum ko:K00287 dihydrofolate reductase [EC1.5.1.3], putative Get druggable targets OG5_128410 All targets in OG5_128410
Plasmodium yoelii thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Cryptosporidium hominis chain A, crystal structure of Dhfr Get druggable targets OG5_127385 All targets in OG5_127385
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Chlamydia trachomatis dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Schistosoma japonicum ko:K00560 thymidylate synthase [EC2.1.1.45], putative Get druggable targets OG5_127385 All targets in OG5_127385
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Leishmania major dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Trypanosoma brucei gambiense dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Leishmania braziliensis dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Leishmania infantum dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Candida albicans dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Mycobacterium ulcerans dihydrofolate reductase DfrA Get druggable targets OG5_128410 All targets in OG5_128410
Cryptosporidium parvum dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) Get druggable targets OG5_127385 All targets in OG5_127385
Theileria parva dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Echinococcus granulosus thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Echinococcus multilocularis thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium knowlesi bifunctional dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Mycobacterium ulcerans thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) Get druggable targets OG5_128410 All targets in OG5_128410
Neospora caninum Bifunctional dihydrofolate reductase-thymidylate synthase, related Get druggable targets OG5_127385 All targets in OG5_127385
Brugia malayi thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Loa Loa (eye worm) thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Schistosoma mansoni dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Candida albicans Thymidylate synthase capable of functional substitution for S. cerevisiae CDC21 (YOR074C) Get druggable targets OG5_127385 All targets in OG5_127385
Onchocerca volvulus Get druggable targets OG5_127385 All targets in OG5_127385
Echinococcus granulosus dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) Get druggable targets OG5_128410 All targets in OG5_128410
Leishmania mexicana dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi ATP- dependent RNA helicase, putative Dihydrofolate reductase   157 aa 140 aa 22.9 %
Plasmodium yoelii hypothetical protein Dihydrofolate reductase   157 aa 132 aa 24.2 %
Leishmania infantum dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   162 aa 204 aa 33.3 %
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) Dihydrofolate reductase   157 aa 160 aa 29.4 %
Candida albicans hypothetical protein Dihydrofolate reductase   157 aa 149 aa 29.5 %
Cryptosporidium parvum dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   162 aa 145 aa 31.0 %
Plasmodium vivax hypothetical protein, conserved Dihydrofolate reductase   157 aa 127 aa 26.8 %
Leishmania donovani serine carboxypeptidase (CBP1), putative Dihydrofolate reductase   157 aa 159 aa 23.3 %
Theileria parva dihydrofolate reductase-thymidylate synthase, putative Dihydrofolate reductase   162 aa 185 aa 28.6 %
Schistosoma mansoni dihydrofolate reductase Dihydrofolate reductase   157 aa 147 aa 28.6 %
Leishmania braziliensis dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   162 aa 154 aa 37.7 %
Plasmodium falciparum dihydrofolate synthase/folylpolyglutamate synthase Dihydrofolate reductase   157 aa 127 aa 19.7 %
Babesia bovis dihydrofolate reductase/thymidilate synthase Dihydrofolate reductase   162 aa 177 aa 31.1 %
Candida albicans dihydrofolate reductase Dihydrofolate reductase   157 aa 149 aa 29.5 %
Mycobacterium ulcerans dihydrofolate reductase DfrA Dihydrofolate reductase   157 aa 159 aa 28.3 %
Neospora caninum Bifunctional dihydrofolate reductase-thymidylate synthase, related Dihydrofolate reductase   162 aa 182 aa 31.3 %
Leishmania infantum serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 Dihydrofolate reductase   157 aa 159 aa 23.3 %
Chlamydia trachomatis dihydrofolate reductase Dihydrofolate reductase   157 aa 133 aa 24.8 %
Cryptosporidium parvum mannose-1-phosphate guanylyltransferase Dihydrofolate reductase   157 aa 139 aa 27.3 %
Cryptosporidium hominis chain A, crystal structure of Dhfr Dihydrofolate reductase   162 aa 145 aa 32.4 %
Leishmania major serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 Dihydrofolate reductase   157 aa 159 aa 21.4 %
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   162 aa 142 aa 33.8 %
Trypanosoma brucei gambiense dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   162 aa 142 aa 33.8 %
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   162 aa 142 aa 31.0 %
Dictyostelium discoideum dihydrofolate reductase Dihydrofolate reductase   157 aa 146 aa 27.4 %
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   162 aa 181 aa 30.4 %
Onchocerca volvulus Germline survival defective-1 homolog Dihydrofolate reductase   162 aa 171 aa 26.9 %
Leishmania major dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   162 aa 204 aa 32.8 %
Onchocerca volvulus Putative dihydrofolate reductase Dihydrofolate reductase   162 aa 176 aa 31.8 %
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) Dihydrofolate reductase   157 aa 158 aa 29.1 %
Leishmania donovani dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   162 aa 204 aa 33.3 %
Cryptosporidium hominis GDP-mannose pyrophosphorylase (4N40) Dihydrofolate reductase   157 aa 139 aa 28.1 %
Leishmania mexicana dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   162 aa 204 aa 32.8 %
Candida albicans dihydrofolate reductase Dihydrofolate reductase   157 aa 149 aa 29.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Chlamydia trachomatis dihydrofolate reductase 0.034 0.9927 0.5
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.0278 0.7026 0.7078
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.034 0.9927 1
Echinococcus multilocularis dihydrofolate reductase 0.034 0.9927 1
Schistosoma mansoni dihydrofolate reductase 0.034 0.9927 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0341 1 0.5
Echinococcus multilocularis mitogen activated protein kinase 14 0.0278 0.7026 0.7078
Echinococcus multilocularis mitogen activated protein kinase 11 0.0278 0.7026 0.7078
Brugia malayi dihydrofolate reductase family protein 0.034 0.9927 1
Loa Loa (eye worm) dihydrofolate reductase 0.034 0.9927 1
Brugia malayi P38 map kinase family protein 2 0.0278 0.7026 0.7078
Echinococcus granulosus dihydrofolate reductase 0.034 0.9927 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0341 1 0.5
Echinococcus multilocularis mitogen activated protein kinase 11 0.0278 0.7026 0.7078
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0341 1 1
Echinococcus multilocularis mitogen activated protein kinase 14 0.0278 0.7026 0.7078
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.034 0.9927 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0341 1 1
Echinococcus granulosus mitogen activated protein kinase 14 0.0278 0.7026 0.7078
Echinococcus granulosus mitogen activated protein kinase 11 0.0278 0.7026 0.7078
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0341 1 0.5
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.034 0.9927 1
Brugia malayi Dihydrofolate reductase 0.034 0.9927 1
Onchocerca volvulus 0.013 0 0.5

Activities

Activity type Activity value Assay description Source Reference
I50 (binding) = 200000000 M Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli ChEMBL. 3100802
I50 (binding) = 350000000 M Inhibitory activity against dihydrofolate reductase (DHFR) of Plasmodium berghei ChEMBL. 3100802
I50 (binding) = 3560000000 M Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea ChEMBL. 3100802
I50 (binding) = 520000000000 M Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver ChEMBL. 3100802
IC50 (binding) = 0.00000002 M Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli ChEMBL. 3100802
IC50 (binding) = 0.000000035 M Inhibitory activity against dihydrofolate reductase (DHFR) of Plasmodium berghei ChEMBL. 3100802
IC50 (binding) = 0.000000356 M Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea ChEMBL. 3100802
IC50 (binding) = 0.000052 M Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver ChEMBL. 3100802

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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