Detailed information for compound 1558800

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 401.499 | Formula: C20H19NO4S2
  • H donors: 1 H acceptors: 1 LogP: 5.05 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(cc(c1OC)OC)C(=O)c1cc(sc1N)/C=C\c1cscc1
  • InChi: 1S/C20H19NO4S2/c1-23-16-8-13(9-17(24-2)19(16)25-3)18(22)15-10-14(27-20(15)21)5-4-12-6-7-26-11-12/h4-11H,21H2,1-3H3/b5-4-
  • InChiKey: NABIFWSAZJXNAS-PLNGDYQASA-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
Chlamydia trachomatis dihydrofolate reductase 0.0479 0.0328 1
Trypanosoma cruzi thymidylate kinase, putative 0.0303 0.0102 0.0055
Mycobacterium tuberculosis Hypothetical protein 0.3693 0.4452 0.4544
Giardia lamblia CDC8 0.0303 0.0102 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.8017 1 1
Treponema pallidum thymidylate kinase (tmk) 0.0303 0.0102 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyX (ts) (TSase) 0.4822 0.5901 0.6059
Brugia malayi dihydrofolate reductase family protein 0.0479 0.0328 0.0236
Echinococcus granulosus dihydrofolate reductase 0.0479 0.0328 0.0236
Trypanosoma cruzi deoxyuridine triphosphatase, putative 0.038 0.0201 0.0154
Echinococcus multilocularis thymidylate synthase 0.7762 0.9673 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0479 0.0328 0.0236
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.7762 0.9673 1
Leishmania major thymidylate kinase-like protein 0.0303 0.0102 0.0055
Trypanosoma cruzi thymidylate kinase, putative 0.0303 0.0102 0.0055
Mycobacterium ulcerans thymidylate synthase 0.7762 0.9673 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0479 0.0328 0.0236
Trypanosoma cruzi deoxyuridine triphosphatase, putative 0.038 0.0201 0.0154
Trypanosoma brucei thymidine kinase 0.026 0.0048 0.0048
Brugia malayi Dihydrofolate reductase 0.0479 0.0328 0.0236
Loa Loa (eye worm) dihydrofolate reductase 0.0479 0.0328 0.0236
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.8017 1 1
Brugia malayi thymidylate synthase 0.7762 0.9673 1
Echinococcus multilocularis dihydrofolate reductase 0.0479 0.0328 0.0236
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0479 0.0328 0.0236
Brugia malayi hypothetical protein 0.3693 0.4452 0.4544
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.7762 0.9673 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.8017 1 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.8017 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.3693 0.4452 0.4425
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.7762 0.9673 1
Trypanosoma brucei deoxyuridine triphosphatase, putative 0.038 0.0201 0.0201
Schistosoma mansoni dihydrofolate reductase 0.0479 0.0328 0.0339
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.8017 1 1
Trypanosoma brucei thymidylate kinase, putative 0.0303 0.0102 0.0102
Entamoeba histolytica Thymidylate kinase, putative 0.0303 0.0102 1
Leishmania major deoxyuridine triphosphatase, putative,dUTP diphosphatase 0.038 0.0201 0.0154
Mycobacterium ulcerans FAD-dependent thymidylate synthase 0.4822 0.5901 0.6059
Echinococcus granulosus thymidylate synthase 0.7762 0.9673 1
Loa Loa (eye worm) thymidylate synthase 0.7762 0.9673 1
Schistosoma mansoni thymidylate kinase 0.0303 0.0102 0.0106
Trypanosoma brucei thymidylate kinase, putative 0.0303 0.0102 0.0102
Trichomonas vaginalis thymidylate kinase, putative 0.0303 0.0102 0.0124
Trichomonas vaginalis conserved hypothetical protein 0.3693 0.4452 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYX (TS) (TSase) 0.4822 0.5901 0.6059
Schistosoma mansoni thymidylate kinase 0.0303 0.0102 0.0106
Onchocerca volvulus 0.7762 0.9673 1
Trichomonas vaginalis thymidylate kinase, putative 0.0303 0.0102 0.0124
Schistosoma mansoni hypothetical protein 0.0303 0.0102 0.0106
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.0303 0.0102 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.3 uM Antiproliferative activity against human HeLa cells assessed as inhibition of cell growth after 48 hrs by ZF-Coulter Counting ChEMBL. 21146985
IC50 (functional) = 2.3 uM Antiproliferative activity against mouse L1210 cells assessed as inhibition of cell growth after 48 hrs by ZF-Coulter Counting ChEMBL. 21146985

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 21146985
Homo sapiens ChEMBL23 21146985

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

No literature references available for this target.

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