Detailed information for compound 1521192

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 478.517 | Formula: C25H22N2O6S
  • H donors: 3 H acceptors: 6 LogP: 5.31 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)S(=O)(=O)c1c(O)nc2c(c1O)ccc(c2)C(=O)Nc1ccccc1CC
  • InChi: 1S/C25H22N2O6S/c1-3-15-6-4-5-7-20(15)26-24(29)16-8-13-19-21(14-16)27-25(30)23(22(19)28)34(31,32)18-11-9-17(33-2)10-12-18/h4-14H,3H2,1-2H3,(H,26,29)(H2,27,28,30)
  • InChiKey: NDNWACDJTBGLGN-UHFFFAOYSA-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 No references
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Echinococcus granulosus serine:threonine protein kinase PLK1 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
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
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
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
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Trypanosoma congolense 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
Leishmania mexicana protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Leishmania infantum protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi serine/threonine-protein kinase plk-2 Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
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
Candida albicans protein serine/threonine 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
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Serine/threonine-protein kinase PLK1, 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
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
Trichomonas vaginalis CAMK family 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
Onchocerca volvulus Serine\/threonine kinase homolog Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis CAMK family protein kinase 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
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Giardia lamblia Kinase, PLK 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
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
Loa Loa (eye worm) hypothetical protein 0.003 0.102 0.1033
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.5525 0.5598
Brugia malayi PHD-finger family protein 0.0035 0.1589 0.1205
Echinococcus granulosus chromobox protein 1 0.0068 0.5009 0.491
Schistosoma mansoni hypothetical protein 0.0035 0.1589 0.161
Plasmodium vivax hypothetical protein, conserved 0.0035 0.1589 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.423 0.4286
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.987 1
Toxoplasma gondii PHD-finger domain-containing protein 0.0035 0.1589 0.5
Toxoplasma gondii PHD-finger domain-containing protein 0.0035 0.1589 0.5
Plasmodium falciparum phd finger protein, putative 0.0035 0.1589 0.5
Echinococcus granulosus peregrin 0.0038 0.1831 0.1668
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.987 1
Brugia malayi serine/threonine-protein kinase plk-2 0.0114 0.987 0.9864
Loa Loa (eye worm) jmjC domain-containing protein 0.0044 0.2562 0.2596
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.987 0.5
Loa Loa (eye worm) PHD-finger family protein 0.0035 0.1589 0.161
Echinococcus granulosus PHD finger protein rhinoceros 0.0035 0.1589 0.1422
Schistosoma mansoni jumonji/arid domain-containing protein 0.0044 0.2562 0.2596
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.987 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.1812 0.1836
Brugia malayi Bromodomain containing protein 0.0038 0.1831 0.1458
Onchocerca volvulus Alhambra homolog 0.0035 0.1589 0.0643
Schistosoma mansoni jumonji/arid domain-containing protein 0.0044 0.2562 0.2596
Schistosoma mansoni bromodomain containing protein 0.0062 0.4356 0.4414
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.987 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0035 0.1563 0.1395
Schistosoma mansoni chromobox protein 0.0068 0.5009 0.5075
Loa Loa (eye worm) hypothetical protein 0.0038 0.1882 0.1906
Trichomonas vaginalis chromobox protein, putative 0.0041 0.2185 0.1603
Brugia malayi jmjC domain containing protein 0.0044 0.2562 0.2222
Entamoeba histolytica serine/threonine protein kinase, putative 0.0114 0.987 0.5
Brugia malayi Bromodomain containing protein 0.0073 0.5553 0.535
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0041 0.2185 0.1316
Echinococcus multilocularis chromobox protein 1 0.0068 0.5009 0.491
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0195 0.0198
Echinococcus multilocularis PHD finger protein rhinoceros 0.0035 0.1589 0.1422
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0114 0.987 1
Echinococcus granulosus lysine specific demethylase 5A 0.0044 0.2562 0.2414
Trichomonas vaginalis CAMK family protein kinase 0.0056 0.3822 0.3392
Brugia malayi Heterochromatin protein 1 0.0068 0.5009 0.4781
Trypanosoma brucei polo-like protein kinase 0.0114 0.987 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0035 0.1563 0.1395
Echinococcus granulosus chromobox protein 1 0.0068 0.5009 0.491
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0038 0.1882 0.0974
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.2367 0.2215
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.987 1
Loa Loa (eye worm) hypothetical protein 0.004 0.2054 0.2081
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.987 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.987 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0058 0.3991 0.3871
Echinococcus granulosus jumonji domain containing protein 0.0049 0.3037 0.2898
Brugia malayi chromobox protein homolog 3 0.0038 0.1882 0.1511
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.1882 0.1273
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0058 0.3991 0.3871
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.3037 0.2898
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0114 0.987 0.9867
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0114 0.987 0.5
Loa Loa (eye worm) heterochromatin protein 1 0.0068 0.5009 0.5075
Loa Loa (eye worm) hypothetical protein 0.0069 0.5116 0.5184
Trichomonas vaginalis chromobox protein, putative 0.0068 0.5009 0.4689
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.987 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0056 0.3822 0.3392
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0114 0.987 0.9867
Loa Loa (eye worm) hypothetical protein 0.0041 0.2249 0.2278
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0035 0.1589 0.161
Onchocerca volvulus Serine\/threonine kinase homolog 0.0114 0.987 1
Echinococcus multilocularis peregrin 0.0038 0.1831 0.1668
Brugia malayi Bromodomain containing protein 0.0037 0.1804 0.143
Giardia lamblia Kinase, PLK 0.0114 0.987 1
Schistosoma mansoni chromobox protein 0.0068 0.5009 0.5075
Trichomonas vaginalis chromobox protein, putative 0.0041 0.2185 0.1603
Schistosoma mansoni jumonji domain containing protein 0.0092 0.7512 0.761
Schistosoma mansoni kinase 0.0058 0.398 0.4032
Schistosoma mansoni serine/threonine protein kinase 0.0114 0.987 1
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.1882 0.1273
Loa Loa (eye worm) hypothetical protein 0.0035 0.1589 0.161
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 1 1
Trichomonas vaginalis chromobox protein, putative 0.0068 0.5009 0.4689
Echinococcus multilocularis chromobox protein 1 0.0068 0.5009 0.491

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.3587 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) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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