Detailed information for compound 1761713

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 248.324 | Formula: C11H8N2OS2
  • H donors: 1 H acceptors: 2 LogP: 2.37 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C1NC(=O)/C(=C/C=C/c2cccnc2)/S1
  • InChi: 1S/C11H8N2OS2/c14-10-9(16-11(15)13-10)5-1-3-8-4-2-6-12-7-8/h1-7H,(H,13,14,15)/b3-1+,9-5-
  • InChiKey: NYAFVEMFPFRUPA-SJAMCSFMSA-N  


Substructure search Similarity search

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
Schistosoma mansoni tyrosine kinase 0.0128 0.1731 0.1689
Brugia malayi Cytochrome P450 family protein 0.0116 0.1534 0.1534
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0116 0.1534 0.5
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0116 0.1534 0.5
Loa Loa (eye worm) TK protein kinase 0.0113 0.149 0.149
Echinococcus granulosus cytochrome P450 2K1 0.0116 0.1534 0.1495
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0128 0.1731 0.1684
Echinococcus granulosus tyrosine protein kinase Blk 0.0113 0.149 0.1451
Schistosoma mansoni hypothetical protein 0.0116 0.1534 0.1491
Entamoeba histolytica protein kinase, putative 0.0656 1 1
Schistosoma mansoni tyrosine kinase 0.0128 0.1731 0.1689
Plasmodium falciparum serine/threonine protein kinase, putative 0.0656 1 0.5
Brugia malayi Cytochrome P450 family protein 0.0313 0.4621 0.4621
Schistosoma mansoni tyrosine kinase 0.0021 0.0056 0.0006
Loa Loa (eye worm) TK/FER protein kinase 0.0021 0.0056 0.0056
Echinococcus multilocularis growth factor receptor bound protein 2 0.0031 0.021 0.0155
Trichomonas vaginalis AGC family protein kinase 0.0656 1 0.5
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0113 0.149 0.1451
Echinococcus granulosus tyrosine protein kinase Fyn 0.0128 0.1731 0.1693
Onchocerca volvulus 0.0021 0.0056 1
Echinococcus granulosus fibroblast growth factor receptor 4 0.0109 0.1426 0.1386
Echinococcus granulosus c src tyrosine kinase 0.0037 0.0297 0.0252
Brugia malayi Immunoglobulin I-set domain containing protein 0.0112 0.1474 0.1474
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0116 0.1534 0.5
Onchocerca volvulus 0.0021 0.0056 1
Brugia malayi Protein kinase domain containing protein 0.0021 0.0056 0.0056
Loa Loa (eye worm) hypothetical protein 0.0083 0.1027 0.1027
Loa Loa (eye worm) TK/FER protein kinase 0.0021 0.0056 0.0056
Loa Loa (eye worm) TK/FER protein kinase 0.0021 0.0056 0.0056
Mycobacterium leprae Conserved hypothetical protein 0.0116 0.1534 0.5
Echinococcus multilocularis 0.0116 0.1534 0.1486
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0116 0.1534 0.5
Schistosoma mansoni adapter molecule crk 0.0031 0.021 0.0161
Brugia malayi SH2 domain containing protein 0.0021 0.0056 0.0056
Trypanosoma brucei cytochrome P450, putative 0.0199 0.2839 0.1541
Loa Loa (eye worm) cytochrome P450 family protein 0.0199 0.2839 0.2839
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0113 0.149 0.1442
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0116 0.1534 0.5
Echinococcus multilocularis fibroblast growth factor receptor 4 0.0109 0.1426 0.1377
Onchocerca volvulus 0.0021 0.0056 1
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0128 0.1731 0.1693
Echinococcus granulosus tyrosine protein kinase Fyn 0.0128 0.1731 0.1693
Echinococcus granulosus tyrosine protein kinase Fyn 0.0128 0.1731 0.1693
Trichomonas vaginalis AGC family protein kinase 0.0656 1 0.5
Echinococcus multilocularis aurora kinase A 0.0656 1 1
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0128 0.1731 0.1684
Entamoeba histolytica protein kinase domain containing protein 0.0656 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.0021 0.0056 0.0056
Brugia malayi Protein kinase domain containing protein 0.0021 0.0056 0.0056
Echinococcus granulosus tyrosine protein kinase Src42A 0.0128 0.1731 0.1693
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0116 0.1534 0.5
Onchocerca volvulus 0.0021 0.0056 1
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0116 0.1534 0.5
Onchocerca volvulus 0.0021 0.0056 1
Echinococcus granulosus tyrosine protein kinase Src64B 0.0128 0.1731 0.1693
Loa Loa (eye worm) hypothetical protein 0.0031 0.021 0.021
Trypanosoma brucei aurora B kinase 0.0656 1 1
Echinococcus granulosus tyrosine kinase 0.0113 0.149 0.1451
Echinococcus granulosus aurora kinase A 0.0656 1 1
Echinococcus granulosus tyrosine protein kinase Fps85D 0.0021 0.0056 0.001
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0116 0.1534 0.5
Schistosoma mansoni cytochrome P450 0.0116 0.1534 0.1491
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0021 0.0056 0.0003
Entamoeba histolytica protein kinase , putative 0.0656 1 1
Toxoplasma gondii aurora kinase 0.0656 1 1
Loa Loa (eye worm) SRC-1 0.0128 0.1731 0.1731
Schistosoma mansoni tyrosine kinase 0.0021 0.0056 0.0006
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0128 0.1731 0.1684
Schistosoma mansoni tyrosine kinase 0.0037 0.0297 0.0248
Echinococcus multilocularis basic fibroblast growth factor receptor 1 A 0.0109 0.1426 0.1377
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0037 0.0297 0.0242
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0116 0.1534 0.5
Schistosoma mansoni protein kinase 0.0656 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.0021 0.0056 0.0056
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0031 0.021 0.021
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0656 1 1
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0116 0.1534 0.5
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0128 0.1731 0.1684
Trypanosoma cruzi cytochrome P450, putative 0.0199 0.2839 0.1541
Trichomonas vaginalis AGC family protein kinase 0.0656 1 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0116 0.1534 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0116 0.1534 0.5
Brugia malayi cytochrome P450 0.0116 0.1534 0.1534
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0656 1 1
Loa Loa (eye worm) TK protein kinase 0.0112 0.1474 0.1474
Brugia malayi Tyrosine-protein kinase abl-1 0.0037 0.0297 0.0297
Loa Loa (eye worm) CYP4Cod1 0.0199 0.2839 0.2839
Echinococcus multilocularis tyrosine protein kinase HCK 0.0097 0.1243 0.1194
Brugia malayi Protein kinase domain containing protein 0.0021 0.0056 0.0056
Schistosoma mansoni tyrosine kinase 0.0037 0.0297 0.0248
Echinococcus granulosus tyrosine protein kinase Srms 0.0021 0.0056 0.001
Schistosoma mansoni growth factor receptor-bound protein 0.0031 0.021 0.0161
Schistosoma mansoni growth factor receptor-bound protein 0.0031 0.021 0.0161
Schistosoma mansoni nck2/grb4 0.0031 0.021 0.0161
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0116 0.1534 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0128 0.1731 0.1684
Loa Loa (eye worm) cytochrome P450 0.0116 0.1534 0.1534
Trypanosoma cruzi cytochrome P450, putative 0.0199 0.2839 0.1541
Loa Loa (eye worm) cytochrome P450 family protein 0.0313 0.4621 0.4621
Loa Loa (eye worm) TK/FER protein kinase 0.0021 0.0056 0.0056
Echinococcus granulosus growth factor receptor bound protein 2 0.0031 0.021 0.0165
Echinococcus granulosus tyrosine protein kinase Src42A 0.0107 0.1404 0.1364
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0037 0.0297 0.0248
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0656 1 1
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.0031 0.021 0.0161
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0037 0.0297 0.0252
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0128 0.1731 0.1693
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0107 0.1404 0.1355
Loa Loa (eye worm) TK protein kinase 0.0097 0.1243 0.1243
Brugia malayi Protein kinase domain containing protein 0.0021 0.0056 0.0056
Echinococcus multilocularis tyrosine protein kinase Abl 0.0037 0.0297 0.0242
Loa Loa (eye worm) AUR protein kinase 0.0656 1 1
Echinococcus multilocularis NCK adaptor protein 0.0031 0.021 0.0155
Leishmania major cytochrome p450-like protein 0.0199 0.2839 0.1541
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0656 1 1
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0656 1 0.5
Loa Loa (eye worm) AUR protein kinase 0.0656 1 1
Loa Loa (eye worm) TK/ABL protein kinase 0.0021 0.0056 0.0056
Giardia lamblia Aurora kinase 0.0656 1 0.5
Brugia malayi serine/threonine-protein kinase 6 0.0656 1 1
Mycobacterium leprae putative cytochrome p450 0.0116 0.1534 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.0056 0.0056
Echinococcus granulosus basic fibroblast growth factor receptor 1 A 0.0109 0.1426 0.1386
Brugia malayi Protein kinase domain containing protein 0.0021 0.0056 0.0056
Loa Loa (eye worm) AUR protein kinase 0.0656 1 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0128 0.1731 0.1684
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0128 0.1731 0.1684
Brugia malayi SH2 domain containing protein 0.0021 0.0056 0.0056
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0116 0.1534 0.5
Trypanosoma cruzi aurora B kinase, putative 0.0656 1 1
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0116 0.1534 0.5
Entamoeba histolytica protein kinase, putative 0.0097 0.1243 0.1196
Brugia malayi protein-tyrosine kinase 0.0113 0.149 0.149
Echinococcus multilocularis tyrosine protein kinase Blk 0.0113 0.149 0.1442
Echinococcus granulosus tyrosine kinase 0.0021 0.0056 0.001
Brugia malayi hypothetical protein 0.0021 0.0056 0.0056
Loa Loa (eye worm) TK/FER protein kinase 0.0021 0.0056 0.0056
Brugia malayi Cytochrome P450 family protein 0.0199 0.2839 0.2839
Echinococcus granulosus tyrosine protein kinase HCK 0.0097 0.1243 0.1203
Loa Loa (eye worm) TK/FER protein kinase 0.0021 0.0056 0.0056
Brugia malayi Cytochrome P450 family protein 0.0199 0.2839 0.2839
Entamoeba histolytica protein kinase, putative 0.0656 1 1
Echinococcus granulosus tyrosine protein kinase Lyn 0.0134 0.1815 0.1777
Brugia malayi Sex muscle abnormal protein 5 0.0031 0.021 0.021
Brugia malayi serine/threonine kinase 12 0.0656 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0656 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0199 0.2839 0.2839
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0116 0.1534 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0116 0.1534 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0116 0.1534 0.5
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0128 0.1731 0.1684
Echinococcus granulosus NCK adaptor protein 0.0031 0.021 0.0165
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0128 0.1731 0.1684
Brugia malayi Variant SH3 domain containing protein 0.0031 0.021 0.021
Echinococcus multilocularis c src tyrosine kinase 0.0037 0.0297 0.0242
Onchocerca volvulus 0.0021 0.0056 1
Brugia malayi Variant SH3 domain containing protein 0.0031 0.021 0.021
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0656 1 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0199 0.2839 1
Echinococcus granulosus tyrosine protein kinase shark 0.0021 0.0056 0.001
Trichomonas vaginalis AGC family protein kinase 0.0656 1 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0021 0.0056 0.0056
Brugia malayi SRC-1 0.0128 0.1731 0.1731
Echinococcus multilocularis tyrosine protein kinase Srms 0.0113 0.149 0.1442
Schistosoma mansoni tyrosine kinase 0.0109 0.1426 0.1382
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0031 0.021 0.021
Leishmania major protein kinase, putative 0.0656 1 1
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0116 0.1534 0.5
Echinococcus granulosus tyrosine protein kinase ABL1 0.0021 0.0056 0.001
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0116 0.1534 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0021 0.0056 0.0056

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 105.4 % Cytotoxicity against human DLD1 cells overexpressing PRL3 assessed as cell viability at 10 ug/ml after 24 hrs by WST-1 assay relative to control ChEMBL. 23726031
Inhibition (binding) = 47.1 % Inhibition of human His6-tagged full length PRL3 assessed as inhibition of DiFMUP dephosphorylation at 5 ug/ml relative to control ChEMBL. 23726031

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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