Detailed information for compound 373317

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 402.464 | Formula: C20H22N2O5S
  • H donors: 2 H acceptors: 4 LogP: 2.26 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C([C@H]1COC(=O)[C@@H](N1)Cc1ccccc1)NCS(=O)(=O)c1ccc(cc1)C
  • InChi: 1S/C20H22N2O5S/c1-14-7-9-16(10-8-14)28(25,26)13-21-19(23)18-12-27-20(24)17(22-18)11-15-5-3-2-4-6-15/h2-10,17-18,22H,11-13H2,1H3,(H,21,23)/t17-,18+/m0/s1
  • InChiKey: WNIICMSHMKLTGX-ZWKOTPCHSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Echinococcus multilocularis thymidylate synthase 0.1441 0.6387 1
Echinococcus multilocularis dihydrofolate reductase 0.0587 0.1139 0.1784
Toxoplasma gondii calcium binding egf domain-containing protein 0.0462 0.0365 0.0365
Chlamydia trachomatis dihydrofolate reductase 0.0587 0.1139 0.5
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.2028 1 0.5
Onchocerca volvulus 0.0718 0.194 0.3038
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0685 0.1742 0.1742
Brugia malayi hypothetical protein 0.0685 0.1742 0.2727
Brugia malayi Calcium binding EGF domain containing protein 0.0462 0.0365 0.0572
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0462 0.0365 0.0572
Loa Loa (eye worm) hypothetical protein 0.0462 0.0365 0.0572
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0621 0.1345 0.2106
Echinococcus multilocularis Tolloid protein 1 0.0462 0.0365 0.0572
Onchocerca volvulus 0.0531 0.0794 0.1243
Toxoplasma gondii PAN domain-containing protein 0.0701 0.1836 0.1836
Loa Loa (eye worm) hypothetical protein 0.0718 0.194 0.3038
Echinococcus granulosus thymidylate synthase 0.1441 0.6387 1
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0462 0.0365 0.0572
Echinococcus granulosus laminin 0.0462 0.0365 0.0572
Schistosoma mansoni dihydrofolate reductase 0.0587 0.1139 0.1784
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.1441 0.6387 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.2028 1 1
Echinococcus granulosus Mastin 0.0453 0.0315 0.0493
Echinococcus granulosus enteropeptidase 0.0453 0.0315 0.0493
Mycobacterium tuberculosis Hypothetical protein 0.0685 0.1742 0.1148
Loa Loa (eye worm) hypothetical protein 0.0462 0.0365 0.0572
Trichomonas vaginalis conserved hypothetical protein 0.0685 0.1742 1
Brugia malayi thymidylate synthase 0.1441 0.6387 1
Schistosoma mansoni voltage-gated potassium channel 0.0678 0.1696 0.2655
Loa Loa (eye worm) thymidylate synthase 0.1441 0.6387 1
Toxoplasma gondii PAN domain-containing protein 0.0701 0.1836 0.1836
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.2028 1 1
Loa Loa (eye worm) hypothetical protein 0.0462 0.0365 0.0572
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.1441 0.6387 1
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0462 0.0365 0.0572
Loa Loa (eye worm) hypothetical protein 0.0462 0.0365 0.0572
Loa Loa (eye worm) hypothetical protein 0.0462 0.0365 0.0572
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.1441 0.6387 1
Echinococcus granulosus glycoprotein Antigen 5 0.0453 0.0315 0.0493
Echinococcus granulosus Tolloid protein 1 0.0462 0.0365 0.0572
Brugia malayi Trypsin family protein 0.0718 0.194 0.3038
Loa Loa (eye worm) hypothetical protein 0.0718 0.194 0.3038
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0621 0.1345 0.2106
Echinococcus granulosus dihydrofolate reductase 0.0587 0.1139 0.1784
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0621 0.1345 0.2106
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0718 0.194 0.3038
Echinococcus multilocularis enteropeptidase 0.0453 0.0315 0.0493
Echinococcus multilocularis laminin 0.0462 0.0365 0.0572
Loa Loa (eye worm) hypothetical protein 0.0539 0.0841 0.1316
Loa Loa (eye worm) dihydrofolate reductase 0.0587 0.1139 0.1784
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.2028 1 1
Brugia malayi dihydrofolate reductase family protein 0.0587 0.1139 0.1784
Toxoplasma gondii calcium binding egf domain-containing protein 0.0462 0.0365 0.0365
Schistosoma mansoni egf-like domain protein 0.0462 0.0365 0.0572
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0718 0.194 0.3038
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0453 0.0315 0.0493
Echinococcus multilocularis fibrillin 1 0.0462 0.0365 0.0572
Echinococcus multilocularis glycoprotein Antigen 5 0.0453 0.0315 0.0493
Schistosoma mansoni voltage-gated potassium channel 0.0678 0.1696 0.2655
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0462 0.0365 0.0572
Brugia malayi Dihydrofolate reductase 0.0587 0.1139 0.1784
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.2028 1 1
Brugia malayi Fibulin-1 precursor 0.0462 0.0365 0.0572
Mycobacterium ulcerans thymidylate synthase 0.1441 0.6387 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0621 0.1345 0.2106
Onchocerca volvulus 0.1441 0.6387 1
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0462 0.0365 0.0572
Onchocerca volvulus Arrow homolog 0.0462 0.0365 0.0572
Echinococcus multilocularis Mastin 0.0453 0.0315 0.0493

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 25 % Ability to block calcium channel T type 3.2v expressed in Xenopus oocytes at 100 uM by two-microelectrode voltage-clamp method ChEMBL. 16876404
Inhibition (functional) = 25 % Ability to block calcium channel T type 3.2v expressed in Xenopus oocytes at 100 uM by two-microelectrode voltage-clamp method ChEMBL. 16876404

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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