Detailed information for compound 79940

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 374.871 | Formula: C17H23ClN8
  • H donors: 2 H acceptors: 2 LogP: 3.08 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1nc(N)nc(c1c1ccc(c(c1)/N=N/N1CCN(CC1)C)Cl)N
  • InChi: 1S/C17H23ClN8/c1-3-13-15(16(19)22-17(20)21-13)11-4-5-12(18)14(10-11)23-24-26-8-6-25(2)7-9-26/h4-5,10H,3,6-9H2,1-2H3,(H4,19,20,21,22)/b24-23+
  • InChiKey: MDHPNNRZTCNVCP-WCWDXBQESA-N  


Substructure search Similarity search

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
Candida albicans 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 ulcerans dihydrofolate reductase DfrA 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
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
Schistosoma mansoni dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Brugia malayi dihydrofolate reductase family protein Get druggable targets OG5_128410 All targets in OG5_128410
Brugia malayi 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
Chlamydia trachomatis 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
Loa Loa (eye worm) 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania braziliensis dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 172 aa 34.3 %
Leishmania major dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 172 aa 36.0 %
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 202 aa 29.2 %
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative Dihydrofolate reductase   187 aa 209 aa 29.2 %
Trypanosoma brucei gambiense dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 210 aa 30.0 %
Babesia bovis dihydrofolate reductase/thymidilate synthase Dihydrofolate reductase   187 aa 191 aa 31.9 %
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   206 aa 193 aa 29.5 %
Leishmania mexicana dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 172 aa 33.7 %
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 186 aa 37.1 %
Leishmania donovani dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 172 aa 36.0 %
Plasmodium knowlesi bifunctional dihydrofolate reductase-thymidylate synthase, putative Dihydrofolate reductase   187 aa 209 aa 29.2 %
Cryptosporidium hominis chain A, crystal structure of Dhfr Dihydrofolate reductase   187 aa 182 aa 34.1 %
Plasmodium yoelii thymidylate synthase, putative Dihydrofolate reductase   187 aa 212 aa 27.8 %
Leishmania infantum dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 172 aa 36.0 %
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 210 aa 30.0 %
Cryptosporidium parvum dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 182 aa 33.5 %
Theileria parva dihydrofolate reductase-thymidylate synthase, putative Dihydrofolate reductase   187 aa 193 aa 32.1 %
Plasmodium berghei bifunctional dihydrofolate reductase-thymidylate synthase, putative Dihydrofolate reductase   187 aa 211 aa 28.4 %
Neospora caninum Bifunctional dihydrofolate reductase-thymidylate synthase, related Dihydrofolate reductase   187 aa 187 aa 35.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0035 0.0426 0.0426
Chlamydia trachomatis dihydrofolate reductase 0.0415 1 0.5
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0018 0.0015 0.0015
Loa Loa (eye worm) hypothetical protein 0.0056 0.0961 0.0961
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0018 0.0015 0.0015
Loa Loa (eye worm) hypothetical protein 0.0035 0.0426 0.0426
Onchocerca volvulus 0.0035 0.0426 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.0426 0.0426
Brugia malayi Nuclear hormone receptor-like 1 0.0035 0.0426 0.0426
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0035 0.0426 0.0426
Brugia malayi nuclear receptor NHR-88 0.0035 0.0426 0.0426
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0035 0.0426 0.0426
Brugia malayi ecdysteroid receptor 0.0035 0.0426 0.0426
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0035 0.0426 0.0426
Brugia malayi steroid hormone receptor 0.0035 0.0426 0.0426
Schistosoma mansoni coup transcription factor 0.0035 0.0426 0.0426
Echinococcus granulosus ecdysone induced protein 78C 0.0035 0.0426 0.0426
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0035 0.0426 0.0426
Onchocerca volvulus Protein ultraspiracle homolog 0.0035 0.0426 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.0961 0.0961
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0035 0.0426 0.0426
Loa Loa (eye worm) hypothetical protein 0.0018 0.0015 0.0015
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0159 0.3549 0.5
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0415 1 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0035 0.0426 0.0426
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0035 0.0426 0.0426
Schistosoma mansoni thyroid hormone receptor 0.0035 0.0426 0.0426
Brugia malayi Nuclear hormone receptor-like 1 0.0018 0.0015 0.0015
Onchocerca volvulus Bile acid receptor homolog 0.0035 0.0426 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0035 0.0426 0.0426
Brugia malayi hypothetical protein 0.0018 0.0015 0.0015
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0035 0.0426 0.0426
Schistosoma mansoni thyroid hormone receptor 0.0035 0.0426 0.0426
Loa Loa (eye worm) hypothetical protein 0.0018 0.0015 0.0015
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0035 0.0426 0.0426
Loa Loa (eye worm) hypothetical protein 0.0018 0.0015 0.0015
Echinococcus multilocularis dihydrofolate reductase 0.0415 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0035 0.0426 0.0426
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0035 0.0426 0.0426
Schistosoma mansoni transcription factor LCR-F1 0.008 0.1565 0.1565
Loa Loa (eye worm) hypothetical protein 0.0035 0.0426 0.0426
Loa Loa (eye worm) hypothetical protein 0.0035 0.0426 0.0426
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0035 0.0426 0.0426
Loa Loa (eye worm) hypothetical protein 0.0018 0.0015 0.0015
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0018 0.0015 0.0015
Schistosoma mansoni hypothetical protein 0.0038 0.0516 0.0516
Echinococcus granulosus FTZ F1 alpha 0.0035 0.0426 0.0426
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0035 0.0426 0.0426
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0035 0.0426 0.0426
Entamoeba histolytica hypothetical protein 0.008 0.1565 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0035 0.0426 0.0426
Loa Loa (eye worm) hypothetical protein 0.0018 0.0015 0.0015
Loa Loa (eye worm) hypothetical protein 0.0035 0.0426 0.0426
Schistosoma mansoni nuclear hormone receptor 0.0035 0.0426 0.0426
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0035 0.0426 0.0426
Schistosoma mansoni RAR-like nuclear receptor 0.0035 0.0426 0.0426
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0035 0.0426 0.0426
Schistosoma mansoni retinoic acid receptor RXR 0.0035 0.0426 0.0426
Brugia malayi Nuclear hormone receptor-like 1 0.0018 0.0015 0.0015
Schistosoma mansoni steroid hormone receptor ad4bp 0.0035 0.0426 0.0426
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0159 0.3549 0.5
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0081 0.1594 0.1594
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0035 0.0426 0.0426
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0516 0.0516
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0035 0.0426 0.0426
Entamoeba histolytica hypothetical protein 0.008 0.1565 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0035 0.0426 0.0426
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.008 0.1565 0.1565
Entamoeba histolytica hypothetical protein 0.008 0.1565 0.5
Brugia malayi hypothetical protein 0.0018 0.0015 0.0015
Schistosoma mansoni dihydrofolate reductase 0.0415 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0035 0.0426 0.0426
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.0961 0.0961
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0159 0.3549 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0159 0.3549 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0035 0.0426 0.0426
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0415 1 0.5
Echinococcus granulosus dihydrofolate reductase 0.0415 1 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0426 0.0426
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0035 0.0426 0.0426
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0035 0.0426 0.0426
Brugia malayi Steroid receptor seven-up type 2 0.0035 0.0426 0.0426
Loa Loa (eye worm) hypothetical protein 0.0035 0.0426 0.0426
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0035 0.0426 0.0426
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.008 0.1565 0.1565
Brugia malayi nuclear hormone receptor 0.0035 0.0426 0.0426
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0035 0.0426 0.5
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0018 0.0015 0.0015
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0159 0.3549 0.5
Echinococcus granulosus nuclear factor of activated T cells 5 0.0081 0.1594 0.1594
Echinococcus multilocularis FTZ F1 alpha 0.0035 0.0426 0.0426
Loa Loa (eye worm) steroid hormone receptor 0.0035 0.0426 0.0426
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0035 0.0426 0.0426
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0035 0.0426 0.0426
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0035 0.0426 0.0426
Echinococcus multilocularis ecdysone induced protein 78C 0.0035 0.0426 0.0426
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0035 0.0426 0.0426
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0035 0.0426 0.0426
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0035 0.0426 0.0426
Brugia malayi Dihydrofolate reductase 0.0415 1 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0415 1 0.5
Entamoeba histolytica hypothetical protein 0.008 0.1565 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0035 0.0426 0.0426
Loa Loa (eye worm) dihydrofolate reductase 0.0415 1 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0516 0.0516
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0159 0.3549 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0035 0.0426 0.0426
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0018 0.0015 0.0015
Brugia malayi hypothetical protein 0.008 0.1565 0.1565
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0035 0.0426 0.0426
Schistosoma mansoni hypothetical protein 0.008 0.1565 0.1565
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0035 0.0426 0.0426
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0035 0.0426 0.0426
Loa Loa (eye worm) hypothetical protein 0.0035 0.0426 0.0426
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0035 0.0426 0.0426
Brugia malayi photoreceptor-specific nuclear receptor 0.0035 0.0426 0.0426
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.0961 0.0961
Brugia malayi nuclear receptor RXR 0.0018 0.0015 0.0015
Echinococcus multilocularis thyroid hormone receptor alpha 0.0035 0.0426 0.0426

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 8.5 uM In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate reductase ChEMBL. 9191966
IC50 (binding) = 8.5 uM In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate reductase ChEMBL. 9191966
IC50 (binding) = 16.2 uM In vitro inhibitory concentration against rat liver dihydrofolate reductase ChEMBL. 9191966
IC50 (binding) = 16.2 uM In vitro inhibitory concentration against rat liver dihydrofolate reductase ChEMBL. 9191966
Selectivity index (binding) = 1.9 Selectivity index measured as the ratio of IC50 for rat liver DHFR to IC50 for P. carinii 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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