Detailed information for compound 1834166

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 636.661 | Formula: C34H35F3N4O5
  • H donors: 1 H acceptors: 5 LogP: 5.92 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC(=O)[C@@H](NC(=O)c1ccc(cc1)N(Cc1nc2cc(ccc2nc1c1ccccc1)C(F)(F)F)CC)CCC(=O)OCC
  • InChi: 1S/C34H35F3N4O5/c1-4-41(25-15-12-23(13-16-25)32(43)40-27(33(44)46-6-3)18-19-30(42)45-5-2)21-29-31(22-10-8-7-9-11-22)39-26-17-14-24(34(35,36)37)20-28(26)38-29/h7-17,20,27H,4-6,18-19,21H2,1-3H3,(H,40,43)/t27-/m0/s1
  • InChiKey: ZUFZPDXNEHVERV-MHZLTWQESA-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
Homo sapiens 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 granulosus 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
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
Schistosoma japonicum ko:K00287 dihydrofolate reductase [EC1.5.1.3], putative 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 ulcerans dihydrofolate reductase DfrA 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
Brugia malayi dihydrofolate reductase family protein 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
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) Get druggable targets OG5_128410 All targets in OG5_128410
Candida albicans dihydrofolate reductase 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
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase dihydrofolate reductase 187 aa 202 aa 29.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0231 0.4161 0.4161
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0079 0.0499 0.0499
Schistosoma mansoni hypothetical protein 0.0125 0.1601 0.1601
Echinococcus multilocularis family S10 non peptidase ue (S10 family) 0.0425 0.8871 0.8656
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0231 0.4161 0.4161
Toxoplasma gondii hypothetical protein 0.0125 0.1601 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0125 0.1601 0.1601
Echinococcus multilocularis dihydrofolate reductase 0.0208 0.3604 0.2385
Loa Loa (eye worm) hypothetical protein 0.0125 0.1601 0.1601
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0079 0.0499 0.0499
Loa Loa (eye worm) carbonic anhydrase 3 0.0231 0.4161 0.4161
Loa Loa (eye worm) hypothetical protein 0.0125 0.1601 0.1601
Echinococcus multilocularis carbonic anhydrase II 0.0231 0.4161 0.3048
Leishmania major carbonic anhydrase-like protein 0.0231 0.4161 0.4161
Brugia malayi dihydrofolate reductase family protein 0.0208 0.3604 0.3604
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0231 0.4161 0.4161
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0125 0.1601 0.1601
Loa Loa (eye worm) dihydrofolate reductase 0.0208 0.3604 0.3604
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0231 0.4161 0.4161
Chlamydia trachomatis dihydrofolate reductase 0.0208 0.3604 0.5
Schistosoma mansoni carbonic anhydrase-related 0.0125 0.1601 0.1601
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0125 0.1601 0.1601
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0079 0.0499 0.3119
Echinococcus granulosus family S10 non peptidase ue S10 family 0.0425 0.8871 0.8656
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0208 0.3604 0.5
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0208 0.3604 0.5
Schistosoma mansoni carbonic anhydrase-related 0.0125 0.1601 0.1601
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0125 0.1601 0.1601
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0125 0.1601 0.1601
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0079 0.0499 0.0499
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0231 0.4161 0.4161
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0079 0.0499 0.5
Schistosoma mansoni dihydrofolate reductase 0.0208 0.3604 0.3604
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0231 0.4161 0.4161
Echinococcus granulosus dihydrofolate reductase 0.0208 0.3604 0.2385
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0125 0.1601 0.1601
Schistosoma mansoni carbonic anhydrase-related 0.0125 0.1601 0.1601
Echinococcus granulosus carbonic anhydrase II 0.0231 0.4161 0.3048
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0208 0.3604 0.5
Trypanosoma brucei carbonic anhydrase-like protein 0.0231 0.4161 0.4161
Plasmodium falciparum carbonic anhydrase 0.0125 0.1601 1
Brugia malayi Dihydrofolate reductase 0.0208 0.3604 0.3604
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0231 0.4161 0.4161
Schistosoma mansoni carbonic anhydrase 0.0125 0.1601 0.1601
Loa Loa (eye worm) hypothetical protein 0.0125 0.1601 0.1601

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) Competitive inhibition of human thymidylate synthase at 10 uM by spectrophotometry ChEMBL. 24531230
Ki (binding) = 4 uM Competitive inhibition of human dihydrofolate reductase by spectrophotometry ChEMBL. 24531230

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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