Detailed information for compound 946859

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 474.596 | Formula: C31H30N4O
  • H donors: 2 H acceptors: 2 LogP: 5.13 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1Nc2c([C@@]31C[C@H]3c1ccc3c(c1)[nH]nc3/C=C/c1ccc(cc1)CN1CCCCC1)cccc2
  • InChi: 1S/C31H30N4O/c36-30-31(25-6-2-3-7-28(25)32-30)19-26(31)23-13-14-24-27(33-34-29(24)18-23)15-12-21-8-10-22(11-9-21)20-35-16-4-1-5-17-35/h2-3,6-15,18,26H,1,4-5,16-17,19-20H2,(H,32,36)(H,33,34)/b15-12+/t26-,31-/m0/s1
  • InChiKey: QRDCBCOPUDYBCB-CUQMHDSBSA-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 kinase insert domain receptor Starlite/ChEMBL References
Homo sapiens fms-related tyrosine kinase 3 Starlite/ChEMBL References
Homo sapiens aurora kinase B Starlite/ChEMBL References
Homo sapiens polo-like kinase 4 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium knowlesi serine/threonine protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania infantum protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Trypanosoma congolense aurora B kinase Get druggable targets OG5_127024 All targets in OG5_127024
Toxoplasma gondii aurora kinase Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium yoelii putative protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Onchocerca volvulus Get druggable targets OG5_130320 All targets in OG5_130320
Leishmania mexicana protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Giardia lamblia Aurora kinase Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus granulosus serine:threonine protein kinase 12 B Get druggable targets OG5_127024 All targets in OG5_127024
Brugia malayi serine/threonine protein kinase 6 Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma japonicum Serine/threonine-protein kinase 12, putative Get druggable targets OG5_127024 All targets in OG5_127024
Loa Loa (eye worm) AUR protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Candida albicans likely protein kinase similar to S. cerevisiae IPL1 (YPL209C) Aurora protein kinase involved in regulating kinetochore-microtubu Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus granulosus Serine:threonine protein kinase PLK4 Get druggable targets OG5_134726 All targets in OG5_134726
Cryptosporidium hominis protein kinase (EC 2.7.1.-) p46XlEg22 Get druggable targets OG5_127024 All targets in OG5_127024
Loa Loa (eye worm) TK/KIN16 protein kinase Get druggable targets OG5_130320 All targets in OG5_130320
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus multilocularis Serine:threonine protein kinase PLK4 Get druggable targets OG5_134726 All targets in OG5_134726
Loa Loa (eye worm) AUR protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium berghei serine/threonine protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium yoelii Protein kinase domain, putative Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma mansoni protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Trypanosoma cruzi aurora B kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma japonicum Serine/threonine-protein kinase PLK4, putative Get druggable targets OG5_134726 All targets in OG5_134726
Brugia malayi serine/threonine-protein kinase 6 Get druggable targets OG5_127024 All targets in OG5_127024
Candida albicans likely protein kinase similar to S. cerevisiae IPL1 (YPL209C) Aurora protein kinase involved in regulating kinetochore-microtubu Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania major protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica serine/threonine- protein kinase 6, putative Get druggable targets OG5_127024 All targets in OG5_127024
Trypanosoma brucei gambiense protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Brugia malayi Immunoglobulin I-set domain containing protein Get druggable targets OG5_130320 All targets in OG5_130320
Leishmania donovani Aurora I-related kinase Get druggable targets OG5_127024 All targets in OG5_127024
Trypanosoma brucei aurora B kinase Get druggable targets OG5_127024 All targets in OG5_127024
Onchocerca volvulus Tyrosine kinase homolog Get druggable targets OG5_130320 All targets in OG5_130320
Entamoeba histolytica protein kinase , putative Get druggable targets OG5_127024 All targets in OG5_127024
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium falciparum serine/threonine protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma japonicum Serine/threonine-protein kinase PLK4, putative Get druggable targets OG5_134726 All targets in OG5_134726
Plasmodium vivax serine/threonine protein kinase 6, putative Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania braziliensis protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus granulosus aurora kinase A Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica serine/threonine- protein kinase 6 , putative Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus multilocularis aurora kinase A Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica protein kinase domain containing protein Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica serine/threonine protein kinase 6, putative Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma mansoni kinase Get druggable targets OG5_134726 All targets in OG5_134726
Schistosoma japonicum ko:K08850 aurora kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Neospora caninum hypothetical protein Get druggable targets OG5_127024 All targets in OG5_127024
Cryptosporidium parvum protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus multilocularis serine:threonine protein kinase 12 B Get druggable targets OG5_127024 All targets in OG5_127024
Loa Loa (eye worm) AUR protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Brugia malayi serine/threonine kinase 12 Get druggable targets OG5_127024 All targets in OG5_127024
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei mitogen-activated protein kinase 5 aurora kinase B 303 aa 299 aa 22.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus Serine\/threonine kinase homolog 0.0059 0.2646 0.3138
Echinococcus multilocularis Immunoglobulin 0.003 0.1192 0.182
Echinococcus multilocularis Immunoglobulin 0.003 0.1192 0.182
Trichomonas vaginalis AGC family protein kinase 0.0068 0.3154 1
Plasmodium falciparum serine/threonine protein kinase, putative 0.0068 0.3154 0.5
Entamoeba histolytica protein kinase , putative 0.0068 0.3154 1
Echinococcus multilocularis aurora kinase A 0.0068 0.3154 0.4813
Brugia malayi hypothetical protein 0.003 0.1192 0.1192
Entamoeba histolytica protein kinase, putative 0.0068 0.3154 1
Onchocerca volvulus Tyrosine kinase homolog 0.0172 0.8435 1
Schistosoma mansoni protein kinase 0.0068 0.3154 0.3325
Brugia malayi serine/threonine-protein kinase 6 0.0068 0.3154 0.3154
Schistosoma mansoni tyrosine kinase 0.0009 0.0139 0.0146
Echinococcus multilocularis roundabout 2 0.0036 0.1525 0.2327
Echinococcus granulosus Serine:threonine protein kinase PLK4 0.0135 0.6552 1
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0068 0.3154 0.4813
Schistosoma mansoni nephrin 0.0033 0.1339 0.1411
Onchocerca volvulus 0.0167 0.815 0.9663
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0034 0.1379 0.2104
Schistosoma mansoni vesicular amine transporter 0.003 0.1192 0.1257
Trypanosoma cruzi aurora B kinase, putative 0.0068 0.3154 1
Loa Loa (eye worm) hypothetical protein 0.003 0.1192 0.1192
Echinococcus multilocularis Serine:threonine protein kinase PLK4 0.0135 0.6552 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.003 0.1192 0.1192
Loa Loa (eye worm) hypothetical protein 0.0034 0.1379 0.1379
Brugia malayi serine/threonine-protein kinase plk-2 0.0059 0.2646 0.2646
Loa Loa (eye worm) AUR protein kinase 0.0068 0.3154 0.3154
Leishmania major protein kinase, putative 0.0068 0.3154 1
Echinococcus granulosus twitchin 0.0034 0.1386 0.2115
Trichomonas vaginalis AGC family protein kinase 0.0068 0.3154 1
Trichomonas vaginalis AGC family protein kinase 0.0068 0.3154 1
Schistosoma mansoni kinase 0.0193 0.9484 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.1525 0.1525
Schistosoma mansoni serine/threonine protein kinase 0.0068 0.3154 0.3325
Loa Loa (eye worm) hypothetical protein 0.003 0.1192 0.1192
Giardia lamblia Aurora kinase 0.0068 0.3154 1
Echinococcus granulosus roundabout 2 0.0036 0.1525 0.2327
Loa Loa (eye worm) hypothetical protein 0.003 0.1192 0.1192
Entamoeba histolytica protein kinase domain containing protein 0.0068 0.3154 1
Echinococcus granulosus defective proboscis extension response 0.003 0.1192 0.182
Schistosoma mansoni Neurotrimin precursor (hNT) 0.003 0.1192 0.1257
Echinococcus granulosus aurora kinase A 0.0068 0.3154 0.4813
Echinococcus multilocularis basement membrane specific heparan sulfate 0.003 0.1192 0.182
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0068 0.3154 1
Loa Loa (eye worm) AUR protein kinase 0.0068 0.3154 0.3154
Echinococcus granulosus Immunoglobulin 0.003 0.1192 0.182
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0203 1 1
Loa Loa (eye worm) AUR protein kinase 0.0068 0.3154 0.3154
Loa Loa (eye worm) hypothetical protein 0.003 0.1192 0.1192
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.003 0.1192 0.1257
Trypanosoma brucei aurora B kinase 0.0068 0.3154 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0059 0.2646 0.4039
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0059 0.2646 0.4039
Echinococcus multilocularis neuroglian 0.0033 0.1339 0.2043
Trichomonas vaginalis AGC family protein kinase 0.0068 0.3154 1
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0068 0.3154 0.5
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0068 0.3154 1
Brugia malayi serine/threonine kinase 12 0.0068 0.3154 0.3154
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0068 0.3154 0.4813
Entamoeba histolytica protein kinase, putative 0.0068 0.3154 1
Schistosoma mansoni cell adhesion molecule 0.0034 0.1379 0.1454
Echinococcus granulosus neuroglian 0.0033 0.1339 0.2043
Loa Loa (eye worm) hypothetical protein 0.0036 0.1525 0.1525
Toxoplasma gondii aurora kinase 0.0068 0.3154 0.5
Loa Loa (eye worm) hypothetical protein 0.003 0.1192 0.1192
Brugia malayi Fibronectin type III domain containing protein 0.003 0.1192 0.1192
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0059 0.2646 0.2646
Brugia malayi serine/threonine protein kinase 6 0.0068 0.3154 0.3154
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0007 0.0047 0.0047
Schistosoma mansoni serine/threonine protein kinase 0.0059 0.2646 0.279
Loa Loa (eye worm) hypothetical protein 0.003 0.1192 0.1192
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0068 0.3154 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) < 0.001 uM Growth inhibition of human MDA-MB-468 cells after 5 days by SRB assay ChEMBL. 25723005
GI50 (functional) = 0.6 uM Cytotoxicity against human MCF7 cells after 5 days by SRB assay ChEMBL. 24867403
IC50 (binding) = 0.9 nM Inhibition of PLK4 (unknown origin) by ELISA ChEMBL. 25723005
IC50 (binding) = 6.7 nM Inhibition of human N-terminal GST-tagged PLK4 (1 to 391 residues) expressed in Escherichia coli incubated for 30 mins by ELISA method ChEMBL. 24867403
IC50 (binding) = 12 nM Inhibition of KDR (unknown origin) by FRET-based homogeneous assay ChEMBL. 24867403
IC50 (binding) = 14 nM Inhibition of AURKB (unknown origin) by FRET-based homogeneous assay ChEMBL. 24867403
IC50 (binding) = 15 nM Inhibition of FLT3 (unknown origin) by FRET-based homogeneous assay ChEMBL. 24867403

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

2 literature references were collected for this gene.

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