Detailed information for compound 1058744

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 488.644 | Formula: C28H32N4O2S
  • H donors: 2 H acceptors: 2 LogP: 5.48 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@H](c1ccc(cc1C1CC1)CNC(C)(C)C)Oc1cc(sc1C(=O)N)c1cnc2n1cccc2
  • InChi: 1S/C28H32N4O2S/c1-17(20-11-8-18(15-31-28(2,3)4)13-21(20)19-9-10-19)34-23-14-24(35-26(23)27(29)33)22-16-30-25-7-5-6-12-32(22)25/h5-8,11-14,16-17,19,31H,9-10,15H2,1-4H3,(H2,29,33)/t17-/m1/s1
  • InChiKey: SIBOXTPPQFRWMZ-QGZVFWFLSA-N  


Substructure search Similarity search

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 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania mexicana protein kinase, putative,polo-like protein kinase, putative 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
Trypanosoma cruzi 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
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
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
Schistosoma mansoni serine/threonine 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
Brugia malayi serine/threonine-protein kinase plk-2 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
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
Giardia lamblia Kinase, PLK 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
Echinococcus granulosus serine:threonine protein kinase PLK1 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
Leishmania braziliensis protein kinase, putative,polo-like protein kinase, putative 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 infantum protein kinase, putative,polo-like protein kinase, putative 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
Trypanosoma congolense protein kinase, putative 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
Onchocerca volvulus Serine\/threonine kinase homolog 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
Trichomonas vaginalis CAMK family 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
Schistosoma mansoni alpha-glucosidase 0.0158 0.0077 0.1835
Plasmodium falciparum telomerase reverse transcriptase 0.4964 0.2724 1
Echinococcus granulosus intermediate filament protein 0.0055 0.002 0.0474
Trypanosoma cruzi cytochrome P450, putative 0.0028 0.0005 0.0019
Brugia malayi Telomerase reverse transcriptase 1.321 0.7266 1
Brugia malayi Intermediate filament tail domain containing protein 0.0055 0.002 0.0027
Mycobacterium leprae Probable pyruvate kinase PykA 0.0035 0.0009 1
Echinococcus granulosus neuropeptide s receptor 0.0491 0.026 0.6225
Trichomonas vaginalis alpha-glucosidase, putative 0.0041 0.0012 0.0675
Brugia malayi Glycosyl hydrolases family 31 protein 0.0184 0.0091 0.0125
Brugia malayi Cytochrome P450 family protein 0.0028 0.0005 0.0007
Brugia malayi hypothetical protein 0.0118 0.0055 0.0075
Chlamydia trachomatis pyruvate kinase 0.0035 0.0009 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0114 0.0052 0.1255
Loa Loa (eye worm) CYP4Cod1 0.0028 0.0005 0.0565
Brugia malayi Glycosyl hydrolases family 31 protein 0.0041 0.0012 0.0017
Mycobacterium ulcerans aldehyde dehydrogenase 0.0131 0.0062 1
Echinococcus multilocularis pyruvate kinase 0.0035 0.0009 0.0219
Echinococcus multilocularis pyruvate kinase 0.0028 0.0005 0.0121
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.4964 0.2724 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0008 0.0862
Plasmodium vivax telomerase reverse transcriptase, putative 0.4964 0.2724 1
Loa Loa (eye worm) pyruvate kinase 0.0035 0.0009 0.101
Echinococcus multilocularis lysosomal alpha glucosidase 0.0184 0.0091 0.2172
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0028 0.0005 0.0827
Brugia malayi Cytochrome P450 family protein 0.0028 0.0005 0.0007
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0016 0.0022
Loa Loa (eye worm) hypothetical protein 0.0025 0.0003 0.0359
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0052 1
Echinococcus granulosus pyruvate kinase 0.0035 0.0009 0.0219
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0041 0.0012 0.0675
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.0052 0.0193
Loa Loa (eye worm) hypothetical protein 0.0118 0.0055 0.6005
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0131 0.0062 0.1484
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0016 0.1789
Echinococcus granulosus lamin 0.0055 0.002 0.0474
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0114 0.0052 0.578
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0012 0.0044
Echinococcus multilocularis pyruvate kinase 0.0035 0.0009 0.0219
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0035 0.0009 0.1478
Leishmania major alpha glucosidase II subunit, putative 0.0041 0.0012 0.0044
Schistosoma mansoni aldehyde dehydrogenase 0.0131 0.0062 0.1484
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0055 0.002 0.2182
Mycobacterium ulcerans aldehyde dehydrogenase 0.0131 0.0062 1
Toxoplasma gondii pyruvate kinase PyK1 0.0035 0.0009 0.0034
Trichomonas vaginalis CAMK family protein kinase 0.0056 0.0021 0.2674
Schistosoma mansoni aldehyde dehydrogenase 0.0131 0.0062 0.1484
Echinococcus multilocularis neutral alpha glucosidase AB 0.0041 0.0012 0.0289
Brugia malayi hypothetical protein 0.0118 0.0055 0.0075
Schistosoma mansoni hypothetical protein 0.0118 0.0055 0.1304
Giardia lamblia Kinase, PLK 0.0114 0.0052 0.016
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0012 0.0044
Echinococcus multilocularis lamin 0.0055 0.002 0.0474
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0041 0.0012 0.0044
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0052 1
Brugia malayi Cytochrome P450 family protein 0.0059 0.0022 0.0031
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0041 0.0012 0.1794
Echinococcus multilocularis lamin dm0 0.0055 0.002 0.0474
Loa Loa (eye worm) pyruvate kinase 0.0035 0.0009 0.101
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0041 0.0012 0.1332
Leishmania major pyruvate kinase 0.0035 0.0009 0.0034
Echinococcus multilocularis neuropeptide s receptor 0.0491 0.026 0.6225
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.0052 0.0193
Trypanosoma brucei pyruvate kinase 1 0.0035 0.0009 0.0034
Echinococcus granulosus pyruvate kinase 0.0035 0.0009 0.0219
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.0053 0.5874
Brugia malayi Pyruvate kinase, muscle isozyme 0.0035 0.0009 0.0013
Brugia malayi serine/threonine-protein kinase plk-2 0.0114 0.0052 0.0072
Trichomonas vaginalis sucrase-isomaltase, putative 0.0041 0.0012 0.0675
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0131 0.0062 0.1484
Trichomonas vaginalis CAMK family protein kinase 0.0056 0.0021 0.2674
Onchocerca volvulus 0.0055 0.002 0.0011
Entamoeba histolytica serine/threonine protein kinase, putative 0.0114 0.0052 1
Echinococcus granulosus protection of telomeres protein 1 0.0597 0.0318 0.7614
Loa Loa (eye worm) hypothetical protein 0.0048 0.0016 0.1789
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0131 0.0062 0.0228
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.4964 0.2724 1
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0114 0.0052 0.0193
Schistosoma mansoni pyruvate kinase 0.0035 0.0009 0.0219
Trypanosoma cruzi cytochrome P450, putative 0.0028 0.0005 0.0019
Loa Loa (eye worm) cytochrome P450 family protein 0.0028 0.0005 0.0565
Onchocerca volvulus 0.0106 0.0048 0.0039
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0131 0.0062 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0184 0.0091 0.2172
Trypanosoma cruzi pyruvate kinase 2, putative 0.0035 0.0009 0.0034
Schistosoma mansoni microtubule-associated protein tau 0.0778 0.0418 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0041 0.0012 0.1794
Loa Loa (eye worm) pyruvate kinase-PB 0.0025 0.0003 0.0359
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0052 1
Giardia lamblia Telomerase catalytic subunit 0.4964 0.2724 1
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0008 0.0011
Leishmania major telomerase reverse transcriptase, putative 0.4964 0.2724 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0041 0.0012 0.0675
Trypanosoma brucei polo-like protein kinase 0.0114 0.0052 0.0193
Schistosoma mansoni intermediate filament proteins 0.0055 0.002 0.0474
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0052 1
Echinococcus granulosus lamin dm0 0.0055 0.002 0.0474
Echinococcus multilocularis neuropeptide receptor A26 0.0491 0.026 0.6225
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.0053 0.5874
Brugia malayi cytoplasmic intermediate filament protein 0.0029 0.0006 0.0008
Echinococcus multilocularis musashi 0.0055 0.002 0.0474
Brugia malayi Pyruvate kinase, M2 isozyme 0.0035 0.0009 0.0013
Trypanosoma brucei cytochrome P450, putative 0.0028 0.0005 0.0019
Loa Loa (eye worm) cytochrome P450 family protein 0.0059 0.0022 0.246
Trypanosoma brucei glucosidase, putative 0.0041 0.0012 0.0044
Toxoplasma gondii RNA-directed DNA polymerase 0.4964 0.2724 1
Loa Loa (eye worm) intermediate filament protein 0.0055 0.002 0.2182
Trichomonas vaginalis alpha-glucosidase, putative 0.0041 0.0012 0.0675
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0052 1
Echinococcus granulosus neutral alpha glucosidase AB 0.0041 0.0012 0.0289
Loa Loa (eye worm) cytochrome P450 family protein 0.0028 0.0005 0.0565
Toxoplasma gondii aldehyde dehydrogenase 0.0131 0.0062 0.0228
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0184 0.0091 1
Schistosoma mansoni lamin 0.0055 0.002 0.0474
Trichomonas vaginalis alpha-glucosidase, putative 0.0041 0.0012 0.0675
Echinococcus multilocularis microtubule associated protein 2 0.0778 0.0418 1
Leishmania major pyruvate kinase 0.0035 0.0009 0.0034
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0026 0.0004 0.0101
Onchocerca volvulus Serine\/threonine kinase homolog 0.0114 0.0052 0.0043
Onchocerca volvulus 0.0055 0.002 0.0011
Trypanosoma cruzi pyruvate kinase 2, putative 0.0035 0.0009 0.0034
Trypanosoma brucei pyruvate kinase 1, putative 0.0035 0.0009 0.0034
Brugia malayi intermediate filament protein 0.0055 0.002 0.0027
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0041 0.0012 0.0675
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0029 0.0006 0.064
Echinococcus multilocularis protection of telomeres protein 1 0.0597 0.0318 0.7614
Schistosoma mansoni hypothetical protein 0.0033 0.0008 0.0187
Loa Loa (eye worm) hypothetical protein 0.0055 0.002 0.2182
Schistosoma mansoni alpha glucosidase 0.0041 0.0012 0.0289
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0026 0.0004 0.0101
Echinococcus granulosus neuropeptide receptor A26 0.0491 0.026 0.6225
Loa Loa (eye worm) hypothetical protein 0.0025 0.0004 0.0402
Echinococcus granulosus lysosomal alpha glucosidase 0.0184 0.0091 0.2172
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0052 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0009 0.101
Brugia malayi MH2 domain containing protein 0.0116 0.0053 0.0073
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0114 0.0052 0.1255
Mycobacterium ulcerans pyruvate kinase 0.0035 0.0009 0.1478
Loa Loa (eye worm) hypothetical protein 0.0025 0.0004 0.0402
Echinococcus granulosus microtubule associated protein 2 0.0778 0.0418 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0016 0.0022
Loa Loa (eye worm) pyruvate kinase 0.0035 0.0009 0.101
Schistosoma mansoni alpha-glucosidase 0.0158 0.0077 0.1835
Schistosoma mansoni pyruvate kinase 0.0035 0.0009 0.0219
Trichomonas vaginalis alpha-glucosidase, putative 0.0041 0.0012 0.0675
Schistosoma mansoni kinase 0.0058 0.0022 0.0516
Loa Loa (eye worm) hypothetical protein 0.0054 0.0019 0.2122
Schistosoma mansoni lamin 0.0055 0.002 0.0474
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0114 0.0052 0.1255
Trichomonas vaginalis maltase-glucoamylase, putative 0.0041 0.0012 0.0675
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0052 1
Leishmania major cytochrome p450-like protein 0.0028 0.0005 0.0019
Trypanosoma brucei telomerase reverse transcriptase 0.4964 0.2724 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0004 0.0463
Mycobacterium ulcerans aldehyde dehydrogenase 0.0131 0.0062 1
Loa Loa (eye worm) hypothetical protein 0.0118 0.0055 0.6005

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) Inhibition of PLK1-mediated mitosis in human HeLaS3 cells after 18 hrs ChEMBL. 19589677
IC50 (binding) = 210 nM Inhibition of PLK1 ChEMBL. 19589677

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.

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