Detailed information for compound 31039

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 571.645 | Formula: C27H33N5O7S
  • H donors: 4 H acceptors: 5 LogP: 1.9 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc2cc(ccc2cc1OC)S(=O)(=O)NC(C(=O)N(Cc1ccccc1)CC(=O)O)CCCN=C(N)N
  • InChi: 1S/C27H33N5O7S/c1-38-23-14-19-10-11-21(13-20(19)15-24(23)39-2)40(36,37)31-22(9-6-12-30-27(28)29)26(35)32(17-25(33)34)16-18-7-4-3-5-8-18/h3-5,7-8,10-11,13-15,22,31H,6,9,12,16-17H2,1-2H3,(H,33,34)(H4,28,29,30)
  • InChiKey: DRSOHIKQNHWNJW-UHFFFAOYSA-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
Bos taurus Thrombin Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium ulcerans thymidylate synthase 0.0111 0.0371 0.5
Echinococcus granulosus neuroglian 0.0143 0.0679 0.038
Loa Loa (eye worm) hypothetical protein 0.0162 0.0858 0.0834
Loa Loa (eye worm) TK protein kinase 0.1111 1 1
Echinococcus granulosus basic fibroblast growth factor receptor 1 A 0.1074 0.9646 1
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0125 0.0503 0.0191
Trichomonas vaginalis thymidine kinase, putative 0.0535 0.4455 0.5
Onchocerca volvulus Tyrosine kinase homolog 0.0343 0.2597 1
Trypanosoma cruzi thymidine kinase, putative 0.0535 0.4455 1
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0107 0.0325 0.0337
Echinococcus multilocularis neuroglian 0.0143 0.0679 0.038
Trichomonas vaginalis thymidine kinase, putative 0.0535 0.4455 0.5
Leishmania major thymidine kinase, putative 0.0535 0.4455 1
Echinococcus granulosus twitchin 0.0143 0.0679 0.038
Loa Loa (eye worm) hypothetical protein 0.0107 0.0325 0.0299
Echinococcus multilocularis thymidylate synthase 0.0111 0.0371 0.005
Brugia malayi thymidylate synthase 0.0111 0.0371 0.0048
Echinococcus granulosus thymidylate synthase 0.0111 0.0371 0.005
Loa Loa (eye worm) hypothetical protein 0.0107 0.0325 0.0299
Schistosoma mansoni tyrosine kinase 0.1074 0.9646 1
Loa Loa (eye worm) hypothetical protein 0.0125 0.0503 0.0478
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0157 0.0809 0.5
Schistosoma mansoni nephrin 0.0143 0.0679 0.0704
Echinococcus multilocularis basic fibroblast growth factor receptor 1 A 0.1074 0.9646 1
Echinococcus multilocularis roundabout 2 0.0162 0.0858 0.0572
Trypanosoma brucei thymidine kinase 0.0535 0.4455 1
Echinococcus multilocularis fibroblast growth factor receptor 4 0.1074 0.9646 1
Onchocerca volvulus 0.0288 0.2072 0.7645
Giardia lamblia Thymidine kinase 0.0535 0.4455 1
Loa Loa (eye worm) hypothetical protein 0.0107 0.0325 0.0299
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0111 0.0371 0.0385
Loa Loa (eye worm) hypothetical protein 0.0107 0.0325 0.0299
Brugia malayi Immunoglobulin I-set domain containing protein 0.0431 0.3448 0.3228
Schistosoma mansoni vesicular amine transporter 0.0107 0.0325 0.0337
Loa Loa (eye worm) thymidylate synthase 0.0111 0.0371 0.0346
Trichomonas vaginalis thymidine kinase, putative 0.0535 0.4455 0.5
Loa Loa (eye worm) hypothetical protein 0.0107 0.0325 0.0299
Echinococcus granulosus roundabout 2 0.0162 0.0858 0.0572
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0107 0.0325 0.0337
Schistosoma mansoni cell adhesion molecule 0.0125 0.0503 0.0522
Loa Loa (eye worm) hypothetical protein 0.0107 0.0325 0.0299
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0431 0.3448 0.3431
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0157 0.0809 0.5
Loa Loa (eye worm) hypothetical protein 0.0162 0.0858 0.0834
Trypanosoma cruzi thymidine kinase, putative 0.0535 0.4455 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0111 0.0371 0.5
Echinococcus granulosus fibroblast growth factor receptor 4 0.1074 0.9646 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0111 0.0371 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0157 0.0809 0.5
Entamoeba histolytica thymidine kinase, putative 0.0535 0.4455 0.5

Activities

Activity type Activity value Assay description Source Reference
I50 (binding) = 0.0000025 M Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin ChEMBL. 7452681
IC50 (binding) = 0.0000025 M Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin ChEMBL. 7452681

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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