Detailed information for compound 1562519

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 313.331 | Formula: C15H11N3O3S
  • H donors: 0 H acceptors: 4 LogP: 3.58 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)c1ccccc1c1nnc(o1)SCc1ccccc1
  • InChi: 1S/C15H11N3O3S/c19-18(20)13-9-5-4-8-12(13)14-16-17-15(21-14)22-10-11-6-2-1-3-7-11/h1-9H,10H2
  • InChiKey: IYVWYIATVWHVEH-UHFFFAOYSA-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 granulosus thymidylate synthase 0.1881 0.8889 1
Brugia malayi hypothetical protein 0.0895 0.4216 0.4539
Onchocerca volvulus 0.1881 0.8889 1
Trichomonas vaginalis conserved hypothetical protein 0.0895 0.4216 1
Trypanosoma brucei deoxyuridine triphosphatase, putative 0.0348 0.1623 0.1336
Trichomonas vaginalis serine threonine-protein kinase, putative 0.0097 0.0435 0.0269
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.2116 1 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.1881 0.8889 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.2116 1 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.1881 0.8889 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.2116 1 1
Echinococcus granulosus serine:threonine protein kinase:endoribonuclease 0.0098 0.0438 0.0125
Trypanosoma cruzi deoxyuridine triphosphatase, putative 0.0348 0.1623 0.1526
Loa Loa (eye worm) IRE protein kinase 0.0098 0.0438 0.0125
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0441 0.2066 0.2027
Entamoeba histolytica protein kinase, putative 0.0098 0.0438 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.2116 1 1
Leishmania major thymidylate kinase-like protein 0.0075 0.0331 0.0219
Loa Loa (eye worm) dihydrofolate reductase 0.0441 0.2066 0.2027
Schistosoma mansoni dihydrofolate reductase 0.0441 0.2066 0.2027
Chlamydia trachomatis dihydrofolate reductase 0.0441 0.2066 1
Giardia lamblia CDC8 0.0075 0.0331 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.2116 1 1
Brugia malayi Ribonuclease 2-5A family protein 0.0098 0.0438 0.0125
Trypanosoma cruzi thymidylate kinase, putative 0.0075 0.0331 0.0219
Treponema pallidum thymidylate kinase (tmk) 0.0075 0.0331 0.5
Echinococcus multilocularis dihydrofolate reductase 0.0441 0.2066 0.2027
Echinococcus multilocularis thymidylate synthase 0.1881 0.8889 1
Echinococcus granulosus dihydrofolate reductase 0.0441 0.2066 0.2027
Entamoeba histolytica protein kinase, putative 0.0098 0.0438 1
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.0075 0.0331 0.5
Trypanosoma cruzi thymidylate kinase, putative 0.0075 0.0331 0.0219
Mycobacterium ulcerans thymidylate synthase 0.1881 0.8889 1
Brugia malayi dihydrofolate reductase family protein 0.0441 0.2066 0.2027
Mycobacterium tuberculosis Hypothetical protein 0.0895 0.4216 0.4539
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0441 0.2066 0.2027
Trichomonas vaginalis conserved hypothetical protein 0.0097 0.0435 0.0269
Trypanosoma cruzi deoxyuridine triphosphatase, putative 0.0348 0.1623 0.1526
Echinococcus multilocularis serine:threonine protein kinase:endoribonuclease 0.0098 0.0438 0.0125
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.1881 0.8889 1
Schistosoma mansoni serine/threonine protein kinase 0.0098 0.0438 0.0125
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0895 0.4216 0.4148
Leishmania major deoxyuridine triphosphatase, putative,dUTP diphosphatase 0.0348 0.1623 0.1526
Brugia malayi thymidylate synthase 0.1881 0.8889 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0441 0.2066 0.2027
Brugia malayi Dihydrofolate reductase 0.0441 0.2066 0.2027
Loa Loa (eye worm) thymidylate synthase 0.1881 0.8889 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 5.92 uM Antiproliferative activity against human MCF7 cells overexpressing EGFR gene after 48 hrs by MTT assay ChEMBL. 22119130
IC50 (functional) = 20.3 uM Antiproliferative activity against mouse B16F10 cells overexpressing EGFR gene after 48 hrs by MTT assay ChEMBL. 22119130
IC50 (binding) = 38.32 uM Inhibition of recombinant His6-tagged EGFR expressed in baculovirus infected insect Sf9 cells using ATP as substrate and cofactor MgCl2 after 2 hrs by DELFIA/Time-resolved fluorometric analysis ChEMBL. 22119130
IC50 (functional) = 47 uM Antiproliferative activity against human A549 cells overexpressing EGFR gene after 48 hrs by MTT assay ChEMBL. 22119130

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 22119130

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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