Detailed information for compound 302719

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 466.554 | Formula: C20H30N6O5S
  • H donors: 4 H acceptors: 5 LogP: -0.18 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CN1CCCC(C1=O)NS(=O)(=O)Cc1ccccc1)N[C@H]1CCCN(C1O)C(=N)N
  • InChi: 1S/C20H30N6O5S/c21-20(22)26-11-5-8-15(19(26)29)23-17(27)12-25-10-4-9-16(18(25)28)24-32(30,31)13-14-6-2-1-3-7-14/h1-3,6-7,15-16,19,24,29H,4-5,8-13H2,(H3,21,22)(H,23,27)/t15-,16?,19?/m0/s1
  • InChiKey: SPUAEQJRVQHWKF-LYGPFTKASA-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
Homo sapiens protease, serine, 1 (trypsin 1) Starlite/ChEMBL References
Homo sapiens plasminogen Starlite/ChEMBL References
Homo sapiens coagulation factor II (thrombin) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Trypsin family 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
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 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
Onchocerca volvulus 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
Onchocerca volvulus 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126639 All targets in OG5_126639

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
Loa Loa (eye worm) calcium channel 0.0198 1 1
Echinococcus multilocularis voltage dependent calcium channel 0.0198 1 1
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0198 1 1
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.0198 1 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0183 0.8854 1
Onchocerca volvulus 0.013 0.498 1
Echinococcus multilocularis voltage dependent calcium channel 0.0198 1 1
Brugia malayi Trypsin family protein 0.0126 0.4735 0.4735
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0121 0.4313 0.4872
Loa Loa (eye worm) hypothetical protein 0.0126 0.4735 0.4433
Onchocerca volvulus 0.0106 0.3269 0.6144
Trypanosoma cruzi hypothetical protein, conserved 0.0069 0.0543 0.0614
Echinococcus granulosus voltage dependent calcium channel 0.0198 1 1
Schistosoma mansoni voltage-gated cation channel 0.0198 1 1
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0198 1 1
Loa Loa (eye worm) hypothetical protein 0.0126 0.4735 0.4433
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0183 0.8854 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0183 0.8854 1
Echinococcus multilocularis sodium channel protein 0.0084 0.164 0.116
Trichomonas vaginalis conserved hypothetical protein 0.0062 0 0.5
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0198 1 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.013 0.498 0.4692
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0198 1 1
Brugia malayi Protein kinase domain containing protein 0.0069 0.0543 0.0543
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0183 0.8854 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0126 0.4735 0.4433
Brugia malayi thymidylate synthase 0.013 0.498 0.498
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.013 0.498 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0183 0.8854 1
Brugia malayi Kringle domain containing protein 0.0069 0.0543 0.0543
Loa Loa (eye worm) hypothetical protein 0.0198 1 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.013 0.498 1
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0198 1 1
Mycobacterium ulcerans thymidylate synthase 0.013 0.498 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0126 0.4735 0.4433
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.0198 1 1
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0084 0.164 0.116
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0198 1 1
Loa Loa (eye worm) thymidylate synthase 0.013 0.498 0.4692
Echinococcus granulosus thymidylate synthase 0.013 0.498 0.4692
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0183 0.8854 1
Onchocerca volvulus 0.0126 0.4735 0.9448
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0198 1 1
Echinococcus multilocularis thymidylate synthase 0.013 0.498 0.4692

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.2 nM Concentration required for the in vitro inhibitory activity against human enzyme, thrombin cleavage of the chromogenic substrate ChEMBL. 10206557
IC50 (binding) = 6.2 nM Concentration required for the in vitro inhibitory activity against human enzyme, thrombin cleavage of the chromogenic substrate ChEMBL. 10206557
IC50 (binding) = 791 nM Concentration required for the in vitro inhibitory activity against human enzyme, trypsin cleavage of the chromogenic substrate ChEMBL. 10206557
IC50 (binding) = 791 nM Concentration required for the in vitro inhibitory activity against human enzyme, trypsin cleavage of the chromogenic substrate ChEMBL. 10206557
IC50 (binding) = 2500 nM Concentration required for the in vitro inhibitory activity against human enzyme, Factor Xa cleavage of the chromogenic substrate ChEMBL. 10206557
IC50 (binding) > 2500 nM Concentration required for the in vitro inhibitory activity against human enzyme, Plasmin cleavage of the chromogenic substrate ChEMBL. 10206557
IC50 (binding) = 2500 nM Concentration required for the in vitro inhibitory activity against human enzyme, Factor Xa cleavage of the chromogenic substrate ChEMBL. 10206557
IC50 (binding) > 2500 nM Concentration required for the in vitro inhibitory activity against human enzyme, Plasmin cleavage of the chromogenic substrate ChEMBL. 10206557

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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