Detailed information for compound 1773369

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 407.421 | Formula: C25H17N3O3
  • H donors: 3 H acceptors: 4 LogP: 4.36 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1Nc2c(/C/1=C\c1ccc3c(c1)[nH]nc3/C=C/c1ccc(cc1)C(=O)O)cccc2
  • InChi: 1S/C25H17N3O3/c29-24-20(18-3-1-2-4-21(18)26-24)13-16-7-11-19-22(27-28-23(19)14-16)12-8-15-5-9-17(10-6-15)25(30)31/h1-14H,(H,26,29)(H,27,28)(H,30,31)/b12-8+,20-13+
  • InChiKey: FOMWYZMFUGYYLZ-ADFPNGHDSA-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 References
Homo sapiens polo-like kinase 4 Starlite/ChEMBL References
Homo sapiens polo-like kinase 3 Starlite/ChEMBL References
Homo sapiens polo-like kinase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Echinococcus granulosus serine:threonine protein kinase PLK1 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 ko:K06631 polo-like kinase 1, putative 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
Leishmania braziliensis 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
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
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
Brugia malayi serine/threonine-protein kinase plk-2 Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni kinase Get druggable targets OG5_134726 All targets in OG5_134726
Schistosoma japonicum Serine/threonine-protein kinase PLK4, putative Get druggable targets OG5_134726 All targets in OG5_134726
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis Serine:threonine protein kinase PLK4 Get druggable targets OG5_134726 All targets in OG5_134726
Schistosoma japonicum Serine/threonine-protein kinase PLK4, putative Get druggable targets OG5_134726 All targets in OG5_134726
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
Giardia lamblia Kinase, PLK 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
Entamoeba histolytica serine/threonine protein kinase, putative 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
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus Serine:threonine protein kinase PLK4 Get druggable targets OG5_134726 All targets in OG5_134726
Candida albicans protein serine/threonine 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 major protein kinase, putative,polo-like protein kinase, putative 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
Trichomonas vaginalis CAMK family protein kinase 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

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
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.5047 1 1
Trichomonas vaginalis CAMK family protein kinase 0.04 0.0472 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.2154 0.4067 0.3773
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.5047 1 1
Schistosoma mansoni 6-phosphofructokinase 0.5047 1 1
Mycobacterium ulcerans hypothetical protein 0.2979 0.5759 0.5
Trichomonas vaginalis CAMK family protein kinase 0.04 0.0472 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.4962 0.9825 0.9817
Trichomonas vaginalis CAMK family protein kinase 0.04 0.0472 1
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.2979 0.5759 1
Schistosoma mansoni serine/threonine protein kinase 0.04 0.0472 0.0073
Loa Loa (eye worm) hypothetical protein 0.4962 0.9825 0.9817
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.5047 1 1
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.4962 0.9825 0.9817
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2154 0.4067 0.3773
Trichomonas vaginalis CAMK family protein kinase 0.04 0.0472 1
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2154 0.4067 0.3773
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.4962 0.9825 0.9817
Trichomonas vaginalis CAMK family protein kinase 0.04 0.0472 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4962 0.9825 0.9817
Brugia malayi serine/threonine-protein kinase plk-2 0.04 0.0472 0.5
Loa Loa (eye worm) hypothetical protein 0.5047 1 1
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.2979 0.5759 0.5
Giardia lamblia Hypothetical protein 0.2979 0.5759 1
Trichomonas vaginalis CAMK family protein kinase 0.04 0.0472 1
Trichomonas vaginalis CAMK family protein kinase 0.04 0.0472 1
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.5047 1 1
Giardia lamblia Hypothetical protein 0.2979 0.5759 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.5047 1 1
Loa Loa (eye worm) hypothetical protein 0.2894 0.5584 0.5366
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2154 0.4067 0.3773
Onchocerca volvulus 0.5047 1 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 2 uM Antiproliferative activity against human HCC1954 cells assessed as growth inhibition after 5 days by SRB assay ChEMBL. 23829549
IC50 (ADMET) Inhibition of CYP2C9 (unknown origin) using MFC as substrate after 45 mins by fluorescence assay ChEMBL. 23829549
IC50 (ADMET) Inhibition of CYP2D6 (unknown origin) using AMMC as substrate after 30 mins by fluorescence assay ChEMBL. 23829549
IC50 (ADMET) Inhibition of CYP2C19 (unknown origin) using MFC as substrate after 30 mins by fluorescence assay ChEMBL. 23829549
IC50 (ADMET) Inhibition of CYP3A4 (unknown origin) after 10 mins by fluorescence assay ChEMBL. 23829549
IC50 (ADMET) Inhibition of CYP1A2 (unknown origin) using CEC as substrate after 15 mins by fluorescence assay ChEMBL. 23829549
IC50 (binding) = 0.82 nM Inhibition of N-terminal GST-tagged human PLK4 (1 to 391 amino acids) expressed in Escherichia coli using TMB as substrate after 30 mins by indirect ELISA assay ChEMBL. 23829549
IC50 (binding) > 10 uM Inhibition of PLK3 (unknown origin) by FRET-based homogeneous assay ChEMBL. 23829549
IC50 (binding) > 10 uM Inhibition of PLK2 (unknown origin) by FRET-based homogeneous assay ChEMBL. 23829549
IC50 (binding) > 10 uM Inhibition of PLK1 (unknown origin) by FRET-based homogeneous assay ChEMBL. 23829549

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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