Detailed information for compound 212498

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 734.784 | Formula: C31H45F3N6O9S
  • H donors: 5 H acceptors: 8 LogP: 3.31 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(F)(F)F.O=C(N[C@H]1CCCN(C1O)C(=N)N)CN1CCCC[C@@H](C1=O)NS(=O)(=O)Cc1ccccc1C(=O)OCC1CCCCC1
  • InChi: 1S/C29H44N6O7S.C2HF3O2/c30-29(31)35-16-8-14-23(27(35)38)32-25(36)17-34-15-7-6-13-24(26(34)37)33-43(40,41)19-21-11-4-5-12-22(21)28(39)42-18-20-9-2-1-3-10-20;3-2(4,5)1(6)7/h4-5,11-12,20,23-24,27,33,38H,1-3,6-10,13-19H2,(H3,30,31)(H,32,36);(H,6,7)/t23-,24-,27?;/m0./s1
  • InChiKey: YXQZXQSRWDPFNF-ZKCYSUMQSA-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 coagulation factor X Starlite/ChEMBL References
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase Curated by TDR Targets References
Homo sapiens protease, serine, 1 (trypsin 1) Starlite/ChEMBL References
Rattus norvegicus Plasminogen Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative Get druggable targets OG5_126639 All targets in OG5_126639
Echinococcus granulosus thymidylate 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
Loa Loa (eye worm) thymidylate synthase 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
Plasmodium knowlesi bifunctional dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Leishmania donovani dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Neospora caninum Bifunctional dihydrofolate reductase-thymidylate synthase, related Get druggable targets OG5_127385 All targets in OG5_127385
Cryptosporidium parvum dihydrofolate reductase-thymidylate synthase 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
Onchocerca volvulus 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
Cryptosporidium hominis chain A, crystal structure of Dhfr 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
Candida albicans Thymidylate synthase capable of functional substitution for S. cerevisiae CDC21 (YOR074C) Get druggable targets OG5_127385 All targets in OG5_127385
Leishmania mexicana dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Brugia malayi Trypsin family protein Get druggable targets OG5_126639 All targets in OG5_126639
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Get druggable targets OG5_126639 All targets in OG5_126639
Leishmania major dihydrofolate reductase-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
Trypanosoma brucei gambiense dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Onchocerca volvulus Get druggable targets OG5_126639 All targets in OG5_126639
Theileria parva dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Brugia malayi 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
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 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
Babesia bovis dihydrofolate reductase/thymidilate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Onchocerca volvulus Get druggable targets OG5_126639 All targets in OG5_126639
Mycobacterium ulcerans thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
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
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Get druggable targets OG5_126639 All targets in OG5_126639
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) Get druggable targets OG5_127385 All targets in OG5_127385
Candida albicans Thymidylate synthase capable of functional substitution for S. cerevisiae CDC21 (YOR074C) 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 japonicum ko:K09639 transmembrane protease, serine 8, putative Get druggable targets OG5_126639 All targets in OG5_126639
Plasmodium yoelii thymidylate synthase, putative 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
Brugia malayi Trypsin family protein protease, serine, 1 (trypsin 1) 247 aa 287 aa 21.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis thymidylate synthase 0.013 0.5922 1
Mycobacterium tuberculosis Hypothetical protein 0.0062 0.068 0.1148
Brugia malayi Trypsin family protein 0.012 0.5207 0.8793
Onchocerca volvulus 0.012 0.5207 0.6031
Brugia malayi thymidylate synthase 0.013 0.5922 1
Loa Loa (eye worm) hypothetical protein 0.012 0.5207 0.8793
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0183 1 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0183 1 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.013 0.5922 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.012 0.5207 0.8793
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.013 0.5922 1
Loa Loa (eye worm) hypothetical protein 0.012 0.5207 0.8793
Trichomonas vaginalis conserved hypothetical protein 0.0062 0.068 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0183 1 0.5
Onchocerca volvulus 0.013 0.5922 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.012 0.5207 0.8793
Chlamydia trachomatis dihydrofolate reductase 0.0053 0 0.5
Mycobacterium ulcerans thymidylate synthase 0.013 0.5922 1
Brugia malayi hypothetical protein 0.0062 0.068 0.1148
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0183 1 0.5
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.013 0.5922 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0183 1 0.5
Loa Loa (eye worm) thymidylate synthase 0.013 0.5922 1
Echinococcus granulosus thymidylate synthase 0.013 0.5922 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.56 nM In vitro inhibitory activity of the compound was evaluated against FIIa serine protease ChEMBL. 9934495
IC50 (binding) = 135 nM In vitro inhibitory activity of the compound was evaluated against human trypsin ChEMBL. 9934495
IC50 (binding) = 135 nM In vitro inhibitory activity of the compound was evaluated against human trypsin ChEMBL. 9934495
IC50 (binding) = 627 nM In vitro inhibitory activity of the compound was evaluated against Coagulation factor X ChEMBL. 9934495
IC50 (binding) = 627 nM In vitro inhibitory activity of the compound was evaluated against Coagulation factor X ChEMBL. 9934495
IC50 (binding) = 1760 nM In vitro inhibitory activity of the compound was evaluated against thrombolytic enzyme plasmin ChEMBL. 9934495
IC50 (binding) = 1760 nM In vitro inhibitory activity of the compound was evaluated against thrombolytic enzyme plasmin ChEMBL. 9934495
Ratio (binding) = 241.1 In vitro inhibitory activity of the compound was evaluated as ratio of trypsin by FIIa serine protease ChEMBL. 9934495
Ratio (binding) = 241.1 In vitro inhibitory activity of the compound was evaluated as ratio of trypsin by FIIa serine protease ChEMBL. 9934495
Ratio (binding) = 1119.6 In vitro inhibitory activity of the compound was evaluated as ratio of FIIa serine protease by FXa serine protease ChEMBL. 9934495

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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