Detailed information for compound 1069044

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 534.926 | Formula: C22H19ClN4O8S
  • H donors: 4 H acceptors: 7 LogP: 5.13 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOc1cc(/C=N/Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)Nc2ccccc2C(=O)O)cc(c1O)Cl
  • InChi: 1S/C22H19ClN4O8S/c1-2-35-20-10-13(9-16(23)21(20)28)12-24-25-18-8-7-14(11-19(18)27(31)32)36(33,34)26-17-6-4-3-5-15(17)22(29)30/h3-12,25-26,28H,2H2,1H3,(H,29,30)/b24-12+
  • InChiKey: LAPZBEFOWGRXEN-WYMPLXKRSA-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
Homo sapiens polo-like kinase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi serine/threonine-protein kinase plk-2 Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania infantum protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania braziliensis protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Onchocerca volvulus Serine\/threonine kinase homolog Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum Serine/threonine-protein kinase PLK1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum ko:K06631 polo-like kinase 1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania major protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Entamoeba histolytica serine/threonine protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) PLK/PLK1 protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei polo-like protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Giardia lamblia Kinase, PLK Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma congolense protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania mexicana protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei gambiense polo-like protein kinase,protein kinase Get druggable targets OG5_127396 All targets in OG5_127396

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
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0114 0.2843 0.5
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0158 0.4717 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.0114 0.2843 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.2843 1
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0114 0.2843 0.4937
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.2843 0.5
Onchocerca volvulus Serine\/threonine kinase homolog 0.0114 0.2843 1
Trypanosoma brucei polo-like protein kinase 0.0114 0.2843 0.5
Echinococcus granulosus lysosomal alpha glucosidase 0.0158 0.4717 0.8191
Echinococcus multilocularis lysosomal alpha glucosidase 0.0158 0.4717 0.8191
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0053 0.02 0.0347
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.2843 1
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0182 0.5758 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.2843 1
Schistosoma mansoni alpha-glucosidase 0.0136 0.3773 0.3773
Echinococcus multilocularis histone acetyltransferase MYST2 0.0053 0.02 0.0347
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0053 0.02 0.0347
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0114 0.2843 0.6027
Schistosoma mansoni serine/threonine protein kinase 0.0114 0.2843 0.2843
Brugia malayi serine/threonine-protein kinase plk-2 0.0114 0.2843 0.6027
Giardia lamblia Kinase, PLK 0.0114 0.2843 0.5
Schistosoma mansoni myelin transcription factor 1 myt1 0.0053 0.02 0.02
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0114 0.2843 0.4937
Echinococcus multilocularis lysosomal alpha glucosidase 0.0158 0.4717 0.8191
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.2843 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.02 0.0423
Echinococcus granulosus histone acetyltransferase MYST2 0.0053 0.02 0.0347
Schistosoma mansoni kinase 0.0058 0.0433 0.0433
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.2843 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.2843 1
Loa Loa (eye worm) MBCTL1 0.0053 0.02 0.0423
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.2843 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.2843 1
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0053 0.02 0.0423
Brugia malayi Glycosyl hydrolases family 31 protein 0.0158 0.4717 1
Schistosoma mansoni alpha-glucosidase 0.0136 0.3773 0.3773
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0182 0.5758 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 30.38 uM PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742] ChEMBL. No reference
Potency (functional) 7.5193 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.7781 uM PubChem BioAssay. qHTS for Inhibitors of Polymerase Kappa: Confirmatory Assay for Cherry-picked Compounds. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 47.4436 uM PubChem BioAssay. qHTS for Inhibitors of Polymerase Iota: Confirmatory Assay for Cherry-picked Compounds. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Inhibitors of WRN Helicase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 67.4555 uM PubChem BioAssay. qHTS for Inhibitors of Polymerase Eta: Confirmatory Assay for Cherry-picked Compounds. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.