Detailed information for compound 1928328

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 514.682 | Formula: C30H34N4O2S
  • H donors: 2 H acceptors: 2 LogP: 6.09 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN1CCC(CC1)Oc1ccc(cc1)c1n[nH]c2c1cc(cc2)C(=O)NC(c1cscc1)C1CCCC1
  • InChi: 1S/C30H34N4O2S/c1-34-15-12-25(13-16-34)36-24-9-6-21(7-10-24)29-26-18-22(8-11-27(26)32-33-29)30(35)31-28(20-4-2-3-5-20)23-14-17-37-19-23/h6-11,14,17-20,25,28H,2-5,12-13,15-16H2,1H3,(H,31,35)(H,32,33)
  • InChiKey: AMISYPQMTJLNGZ-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 TTK protein kinase Starlite/ChEMBL References
Homo sapiens kinase insert domain receptor Starlite/ChEMBL References
Homo sapiens aurora kinase A Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense aurora B kinase Get druggable targets OG5_127024 All targets in OG5_127024
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_129339 All targets in OG5_129339
Leishmania donovani Aurora I-related kinase 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
Trypanosoma brucei gambiense protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus multilocularis dual specificity serine:threonine tyrosine Get druggable targets OG5_129339 All targets in OG5_129339
Giardia lamblia Kinase, TTK Get druggable targets OG5_129339 All targets in OG5_129339
Entamoeba histolytica serine/threonine protein kinase 6, putative Get druggable targets OG5_127024 All targets in OG5_127024
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_129339 All targets in OG5_129339
Schistosoma mansoni dual specificity serine/threonine tyrosine kinase Get druggable targets OG5_129339 All targets in OG5_129339
Leishmania major protein kinase, 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
Schistosoma japonicum Serine/threonine-protein kinase 12, putative 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
Loa Loa (eye worm) AUR protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Onchocerca volvulus Dual specificity protein kinase TTK homolog Get druggable targets OG5_129339 All targets in OG5_129339
Cryptosporidium parvum protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Cryptosporidium hominis protein kinase (EC 2.7.1.-) p46XlEg22 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 serine/threonine- protein kinase 6 , 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
Toxoplasma gondii aurora kinase 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
Echinococcus granulosus serine:threonine protein kinase 12 B 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
Schistosoma japonicum ko:K08850 aurora kinase, putative 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
Echinococcus multilocularis serine:threonine protein kinase 12 B Get druggable targets OG5_127024 All targets in OG5_127024
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_129339 All targets in OG5_129339
Giardia lamblia Aurora kinase 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
Schistosoma japonicum ko:K05501 TetR/AcrR family transcriptional regulator, putative Get druggable targets OG5_129339 All targets in OG5_129339
Plasmodium knowlesi serine/threonine 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
Neospora caninum hypothetical protein 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
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
Trichomonas vaginalis AGC family protein kinase 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
Trichomonas vaginalis AGC family protein kinase 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
Plasmodium yoelii putative protein kinase 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
Loa Loa (eye worm) TK/KIN16 protein kinase 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
Schistosoma mansoni serine/threonine 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
Plasmodium vivax serine/threonine protein kinase 6, 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
Brugia malayi serine/threonine kinase 12 Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus granulosus dual specificity serine:threonine tyrosine Get druggable targets OG5_129339 All targets in OG5_129339
Entamoeba histolytica protein kinase, putative 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
Candida albicans protein threonine/tyrosine kinase Get druggable targets OG5_129339 All targets in OG5_129339
Entamoeba histolytica protein kinase , putative 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
Onchocerca volvulus Get druggable targets OG5_130320 All targets in OG5_130320
Schistosoma mansoni 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
Loa Loa (eye worm) TTK protein kinase Get druggable targets OG5_129339 All targets in OG5_129339
Echinococcus multilocularis aurora kinase A 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
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 0.0011 0.0267 0.0267
Schistosoma mansoni vesicular amine transporter 0.0011 0.0267 0.058
Loa Loa (eye worm) hypothetical protein 0.0018 0.0638 0.0638
Loa Loa (eye worm) AUR protein kinase 0.0069 0.353 0.353
Loa Loa (eye worm) hypothetical protein 0.0011 0.0267 0.0267
Schistosoma mansoni serine/threonine protein kinase 0.0069 0.353 0.7659
Giardia lamblia Kinase, TTK 0.0088 0.4609 1
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0011 0.0267 0.058
Entamoeba histolytica protein kinase, putative 0.0069 0.353 0.5
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0183 1 1
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0011 0.0267 0.058
Plasmodium falciparum serine/threonine protein kinase, putative 0.0069 0.353 0.5
Echinococcus granulosus twitchin 0.0015 0.0493 0.1071
Loa Loa (eye worm) TTK protein kinase 0.0088 0.4609 0.4609
Echinococcus multilocularis aurora kinase A 0.0069 0.353 0.7659
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0011 0.0267 0.058
Echinococcus granulosus dual specificity serine:threonine tyrosine 0.0088 0.4609 1
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0069 0.353 0.7659
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0069 0.353 0.5
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0015 0.0475 0.1031
Brugia malayi Immunoglobulin I-set domain containing protein 0.0011 0.0267 0.0267
Echinococcus granulosus roundabout 2 0.0018 0.0638 0.1385
Toxoplasma gondii aurora kinase 0.0069 0.353 0.5
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0069 0.353 0.5
Schistosoma mansoni cell adhesion molecule 0.0015 0.0475 0.1031
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0069 0.353 0.5
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0008 0.0063 0.0063
Trichomonas vaginalis CAMK family protein kinase 0.0088 0.4609 1
Echinococcus multilocularis neuroglian 0.0014 0.043 0.0933
Echinococcus multilocularis Immunoglobulin 0.0011 0.0267 0.058
Entamoeba histolytica protein kinase , putative 0.0069 0.353 0.5
Echinococcus granulosus Immunoglobulin 0.0011 0.0267 0.058
Loa Loa (eye worm) hypothetical protein 0.0011 0.0267 0.0267
Brugia malayi hypothetical protein 0.0011 0.0267 0.0267
Echinococcus granulosus aurora kinase A 0.0069 0.353 0.7659
Trypanosoma brucei aurora B kinase 0.0069 0.353 0.5
Brugia malayi serine/threonine kinase 12 0.0069 0.353 0.353
Brugia malayi Fibronectin type III domain containing protein 0.0011 0.0267 0.0267
Loa Loa (eye worm) hypothetical protein 0.0011 0.0267 0.0267
Schistosoma mansoni dual specificity serine/threonine tyrosine kinase 0.0088 0.4609 1
Loa Loa (eye worm) AUR protein kinase 0.0069 0.353 0.353
Echinococcus multilocularis dual specificity serine:threonine tyrosine 0.0088 0.4609 1
Trypanosoma cruzi aurora B kinase, putative 0.0069 0.353 0.5
Echinococcus multilocularis roundabout 2 0.0018 0.0638 0.1385
Onchocerca volvulus Tyrosine kinase homolog 0.0171 0.9317 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0475 0.0475
Echinococcus granulosus defective proboscis extension response 0.0011 0.0267 0.058
Schistosoma mansoni tyrosine kinase 0.0008 0.0058 0.0126
Leishmania major protein kinase, putative 0.0069 0.353 0.5
Onchocerca volvulus Dual specificity protein kinase TTK homolog 0.0088 0.4609 0.4947
Schistosoma mansoni protein kinase 0.0069 0.353 0.7659
Brugia malayi serine/threonine protein kinase 6 0.0069 0.353 0.353
Onchocerca volvulus 0.0167 0.9096 0.9763
Loa Loa (eye worm) hypothetical protein 0.0011 0.0267 0.0267
Trichomonas vaginalis CAMK family protein kinase 0.0088 0.4609 1
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0069 0.353 0.5
Brugia malayi Protein kinase domain containing protein 0.0088 0.4609 0.4609
Echinococcus granulosus neuroglian 0.0014 0.043 0.0933
Loa Loa (eye worm) hypothetical protein 0.0018 0.0638 0.0638
Loa Loa (eye worm) AUR protein kinase 0.0069 0.353 0.353
Entamoeba histolytica protein kinase domain containing protein 0.0069 0.353 0.5
Entamoeba histolytica protein kinase, putative 0.0069 0.353 0.5
Brugia malayi serine/threonine-protein kinase 6 0.0069 0.353 0.353
Loa Loa (eye worm) hypothetical protein 0.0011 0.0267 0.0267
Echinococcus multilocularis Immunoglobulin 0.0011 0.0267 0.058
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0069 0.353 0.7659
Schistosoma mansoni nephrin 0.0014 0.043 0.0933

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 0.09 uM Cytotoxicity against human MDA-MB-468 cells after 5 days by sulforhodamine B assay ChEMBL. 25763473
IC50 (binding) Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay ChEMBL. 25763473
IC50 (binding) = 0.0027 uM Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by indirect ELISA detection system ChEMBL. 25763473
IC50 (binding) = 2 uM Inhibition of recombinant AURKA (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay ChEMBL. 25763473
IC50 (binding) = 2.9 uM Inhibition of recombinant KDR (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay ChEMBL. 25763473
T1/2 (ADMET) = 21 min Half life in mouse liver microsomes at 1 uM by LC-MS analysis ChEMBL. 25763473

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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