Detailed information for compound 80503

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 391.855 | Formula: C17H22ClN7O2
  • H donors: 2 H acceptors: 2 LogP: 2.91 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1nc(N)nc(c1c1ccc(c(c1)/N=N/N(CC1OCCO1)C)Cl)N
  • InChi: 1S/C17H22ClN7O2/c1-3-12-15(16(19)22-17(20)21-12)10-4-5-11(18)13(8-10)23-24-25(2)9-14-26-6-7-27-14/h4-5,8,14H,3,6-7,9H2,1-2H3,(H4,19,20,21,22)/b24-23+
  • InChiKey: WCBSAAZNVVQGKT-WCWDXBQESA-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
Pneumocystis carinii Dihydrofolate reductase Starlite/ChEMBL References
Rattus norvegicus Dihydrofolate reductase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi dihydrofolate reductase family protein Get druggable targets OG5_128410 All targets in OG5_128410
Echinococcus granulosus 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
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) Get druggable targets OG5_128410 All targets in OG5_128410
Chlamydia trachomatis dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Brugia malayi 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
Candida albicans dihydrofolate reductase 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
Candida albicans dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Schistosoma japonicum ko:K00287 dihydrofolate reductase [EC1.5.1.3], putative 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
Schistosoma mansoni dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) Get druggable targets OG5_128410 All targets in OG5_128410

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania mexicana dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 172 aa 33.7 %
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 202 aa 29.2 %
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 210 aa 30.0 %
Plasmodium knowlesi bifunctional dihydrofolate reductase-thymidylate synthase, putative Dihydrofolate reductase   187 aa 209 aa 29.2 %
Plasmodium berghei bifunctional dihydrofolate reductase-thymidylate synthase, putative Dihydrofolate reductase   187 aa 211 aa 28.4 %
Trypanosoma brucei gambiense dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 210 aa 30.0 %
Leishmania donovani dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 172 aa 36.0 %
Neospora caninum Bifunctional dihydrofolate reductase-thymidylate synthase, related Dihydrofolate reductase   187 aa 187 aa 35.8 %
Leishmania braziliensis dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 172 aa 34.3 %
Babesia bovis dihydrofolate reductase/thymidilate synthase Dihydrofolate reductase   187 aa 191 aa 31.9 %
Leishmania infantum dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 172 aa 36.0 %
Leishmania major dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 172 aa 36.0 %
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative Dihydrofolate reductase   187 aa 209 aa 29.2 %
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 186 aa 37.1 %
Theileria parva dihydrofolate reductase-thymidylate synthase, putative Dihydrofolate reductase   187 aa 193 aa 32.1 %
Plasmodium yoelii thymidylate synthase, putative Dihydrofolate reductase   187 aa 212 aa 27.8 %
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   206 aa 193 aa 29.5 %
Cryptosporidium parvum dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 182 aa 33.5 %
Cryptosporidium hominis chain A, crystal structure of Dhfr Dihydrofolate reductase   187 aa 182 aa 34.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0095 0.1588 0.1497
Schistosoma mansoni dihydrofolate reductase 0.0415 1 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0415 1 1
Echinococcus multilocularis dihydrofolate reductase 0.0415 1 1
Chlamydia trachomatis dihydrofolate reductase 0.0415 1 0.5
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0039 0.0107 0.5
Echinococcus granulosus dihydrofolate reductase 0.0415 1 1
Onchocerca volvulus 0.0095 0.1588 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0159 0.3261 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.0107 0.5
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0415 1 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0159 0.3261 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0159 0.3261 0.5
Loa Loa (eye worm) serotonin transporter b 0.0095 0.1588 0.1497
Loa Loa (eye worm) norepinephrine transporter 0.0095 0.1588 0.1497
Loa Loa (eye worm) hypothetical protein 0.0095 0.1588 0.1497
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0415 1 1
Treponema pallidum sodium- and chloride- dependent transporter 0.0095 0.1588 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0159 0.3261 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0095 0.1588 0.1497
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0159 0.3261 1
Loa Loa (eye worm) hypothetical protein 0.0095 0.1588 0.1497
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0039 0.0107 0.5
Schistosoma mansoni sodium/chloride dependent transporter 0.0095 0.1588 0.1497
Trichomonas vaginalis inositol monophosphatase, putative 0.0039 0.0107 0.5
Loa Loa (eye worm) dihydrofolate reductase 0.0415 1 1
Echinococcus granulosus serotonin transporter 0.0095 0.1588 0.1497
Echinococcus multilocularis serotonin transporter 0.0095 0.1588 0.1497
Brugia malayi Dihydrofolate reductase 0.0415 1 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.0107 0.5
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0095 0.1588 0.1497
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0159 0.3261 1
Loa Loa (eye worm) solute carrier family 6 member 4 0.0095 0.1588 0.1497

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.5 uM In vitro inhibitory concentration against rat liver dihydrofolate reductase ChEMBL. 9191966
IC50 (binding) = 0.5 uM In vitro inhibitory concentration against rat liver dihydrofolate reductase ChEMBL. 9191966
IC50 (binding) = 0.57 uM In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate reductase ChEMBL. 9191966
IC50 (binding) = 0.57 uM In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate reductase ChEMBL. 9191966
Selectivity index (binding) = 0.9 Selectivity index measured as the ratio of IC50 for rat liver DHFR to IC50 for P. carinii DHFR. ChEMBL. 9191966
Selectivity index (binding) = 28 Selectivity index measured as the ratio of IC50 for rat liver DHFR to IC50 for T. gondii DHFR. ChEMBL. 9191966

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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