Detailed information for compound 2256534

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 663.227 | Formula: C32H36ClN8O4S
  • H donors: 3 H acceptors: 6 LogP: 3.9 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)C(=O)c1ccc(cc1)NC(=O)Nc1ccc(cc1)N(c1ccnc(n1)Nc1ccc(cc1)CS(=O)(=O)C)C.[Cl]
  • InChi: InChI=1S/C32H36N8O4S.Cl/c1-38-18-20-40(21-19-38)30(41)24-6-10-26(11-7-24)35-32(42)36-27-12-14-28(15-13-27)39(2)29-16-17-33-31(37-29)34-25-8-4-23(5-9-25)22-45(3,43)44;/h4-17H,18-22H2,1-3H3,(H,33,34,37)(H2,35,36,42);
  • InChiKey: RRAJQDXLVYGVFP-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 aurora kinase A No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni serine/threonine protein 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
Entamoeba histolytica protein kinase, putative 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
Leishmania donovani Aurora I-related 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
Echinococcus multilocularis serine:threonine protein kinase 12 B 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
Schistosoma mansoni protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium knowlesi serine/threonine protein kinase, putative 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
Leishmania major protein kinase, putative 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
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania mexicana 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
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
Schistosoma japonicum ko:K08850 aurora kinase, 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
Loa Loa (eye worm) AUR protein kinase 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
Plasmodium vivax serine/threonine protein kinase 6, 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
Brugia malayi serine/threonine kinase 12 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
Plasmodium yoelii Protein kinase domain, 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
Trichomonas vaginalis AGC family 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
Neospora caninum hypothetical protein 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
Trypanosoma cruzi aurora B kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Toxoplasma gondii aurora 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
Trypanosoma brucei gambiense 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
Entamoeba histolytica protein kinase domain containing protein Get druggable targets OG5_127024 All targets in OG5_127024
Giardia lamblia Aurora kinase 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
Echinococcus multilocularis aurora kinase A 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
Entamoeba histolytica serine/threonine- protein kinase 6, 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
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 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
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
Entamoeba histolytica protein kinase, putative 0.0068 1 1
Brugia malayi nuclear receptor NHR-88 0.0034 0.3384 0.3384
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0068 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0034 0.3384 0.3384
Brugia malayi steroid hormone receptor 0.0034 0.3384 0.3384
Giardia lamblia Aurora kinase 0.0068 1 0.5
Echinococcus multilocularis aurora kinase A 0.0068 1 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0029 0.2451 0.5
Loa Loa (eye worm) hypothetical protein 0.0018 0.0362 0.0362
Brugia malayi AMP-binding enzyme family protein 0.0029 0.2451 0.2451
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0034 0.3384 0.3384
Leishmania major protein kinase, putative 0.0068 1 1
Entamoeba histolytica protein kinase , putative 0.0068 1 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.1067 0.1067
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0018 0.0362 0.0362
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0034 0.3384 0.3384
Loa Loa (eye worm) hypothetical protein 0.0034 0.3384 0.3384
Schistosoma mansoni thyroid hormone receptor 0.0034 0.3384 0.3384
Brugia malayi photoreceptor-specific nuclear receptor 0.0034 0.3384 0.3384
Loa Loa (eye worm) hypothetical protein 0.0029 0.2451 0.2451
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0034 0.3384 0.3384
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0034 0.3384 0.3384
Brugia malayi Nuclear hormone receptor-like 1 0.0018 0.0362 0.0362
Toxoplasma gondii aurora kinase 0.0068 1 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0018 0.0362 0.0362
Schistosoma mansoni coup transcription factor 0.0034 0.3384 0.3384
Brugia malayi ecdysteroid receptor 0.0034 0.3384 0.3384
Brugia malayi hypothetical protein 0.0018 0.0362 0.0362
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0034 0.3384 0.3384
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0034 0.3384 1
Loa Loa (eye worm) AUR protein kinase 0.0068 1 1
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0068 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0068 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0034 0.3384 0.3384
Onchocerca volvulus 0.0034 0.3384 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0034 0.3384 0.3384
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0034 0.3384 0.3384
Loa Loa (eye worm) hypothetical protein 0.0034 0.3384 0.3384
Loa Loa (eye worm) hypothetical protein 0.0029 0.2451 0.2451
Brugia malayi nuclear receptor RXR 0.0018 0.0362 0.0362
Entamoeba histolytica protein kinase, putative 0.0068 1 1
Trichomonas vaginalis AGC family protein kinase 0.0068 1 0.5
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0029 0.2451 1
Echinococcus granulosus FTZ F1 alpha 0.0034 0.3384 0.3384
Brugia malayi AMP-binding enzyme family protein 0.0029 0.2451 0.2451
Loa Loa (eye worm) hypothetical protein 0.0018 0.0362 0.0362
Trypanosoma brucei aurora B kinase 0.0068 1 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0034 0.3384 0.3384
Schistosoma mansoni nuclear hormone receptor 0.0034 0.3384 0.3384
Plasmodium falciparum serine/threonine protein kinase, putative 0.0068 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0034 0.3384 0.3384
Onchocerca volvulus 0.0029 0.2451 0.7243
Loa Loa (eye worm) hypothetical protein 0.0018 0.0362 0.0362
Echinococcus granulosus ecdysone induced protein 78C 0.0034 0.3384 0.3384
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0068 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0034 0.3384 0.3384
Loa Loa (eye worm) AUR protein kinase 0.0068 1 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0029 0.2451 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0034 0.3384 0.3384
Schistosoma mansoni RAR-like nuclear receptor 0.0034 0.3384 0.3384
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0029 0.2451 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0034 0.3384 0.3384
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0068 1 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0018 0.0362 0.0362
Mycobacterium ulcerans hypothetical protein 0.0029 0.2451 1
Brugia malayi nuclear hormone receptor 0.0034 0.3384 0.3384
Loa Loa (eye worm) hypothetical protein 0.0034 0.3384 0.3384
Loa Loa (eye worm) hypothetical protein 0.0021 0.1067 0.1067
Trypanosoma cruzi aurora B kinase, putative 0.0068 1 0.5
Trichomonas vaginalis AGC family protein kinase 0.0068 1 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0034 0.3384 0.3384
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0029 0.2451 1
Entamoeba histolytica protein kinase domain containing protein 0.0068 1 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.1067 0.1067
Mycobacterium ulcerans acyl-CoA synthetase 0.0029 0.2451 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0029 0.2451 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0034 0.3384 0.3384
Echinococcus granulosus aurora kinase A 0.0068 1 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0029 0.2451 0.5
Trichomonas vaginalis AGC family protein kinase 0.0068 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0034 0.3384 0.3384
Echinococcus multilocularis thyroid hormone receptor alpha 0.0034 0.3384 0.3384
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0029 0.2451 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.2451 0.2451
Brugia malayi hypothetical protein 0.0018 0.0362 0.0362
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0034 0.3384 0.3384
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0034 0.3384 0.3384
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0068 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0034 0.3384 0.3384
Loa Loa (eye worm) hypothetical protein 0.0021 0.1067 0.1067
Brugia malayi AMP-binding enzyme family protein 0.0029 0.2451 0.2451
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0034 0.3384 0.3384
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0021 0.1067 0.5
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0018 0.0362 0.0362
Echinococcus multilocularis FTZ F1 alpha 0.0034 0.3384 0.3384
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0034 0.3384 0.3384
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0034 0.3384 0.3384
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0034 0.3384 0.3384
Onchocerca volvulus Protein ultraspiracle homolog 0.0034 0.3384 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0034 0.3384 0.3384
Mycobacterium ulcerans acyl-CoA synthetase 0.0029 0.2451 1
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0068 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0034 0.3384 0.3384
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0018 0.0362 0.0362
Loa Loa (eye worm) hypothetical protein 0.0034 0.3384 0.3384
Schistosoma mansoni protein kinase 0.0068 1 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0362 0.0362
Loa Loa (eye worm) hypothetical protein 0.0034 0.3384 0.3384
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0034 0.3384 0.3384
Onchocerca volvulus Bile acid receptor homolog 0.0034 0.3384 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0362 0.0362
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0018 0.0362 0.0362
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0034 0.3384 0.3384
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0034 0.3384 0.3384
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0029 0.2451 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.3384 0.3384
Brugia malayi serine/threonine-protein kinase 6 0.0068 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0034 0.3384 0.3384
Loa Loa (eye worm) AUR protein kinase 0.0068 1 1
Trichomonas vaginalis AGC family protein kinase 0.0068 1 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0034 0.3384 0.3384
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0034 0.3384 0.3384
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0034 0.3384 0.3384
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0034 0.3384 0.3384
Brugia malayi Nuclear hormone receptor-like 1 0.0034 0.3384 0.3384
Schistosoma mansoni thyroid hormone receptor 0.0034 0.3384 0.3384
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0034 0.3384 0.3384
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0021 0.1067 0.139
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0034 0.3384 0.3384
Brugia malayi serine/threonine kinase 12 0.0068 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0034 0.3384 0.3384
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0034 0.3384 0.3384
Loa Loa (eye worm) hypothetical protein 0.0021 0.1067 0.1067
Loa Loa (eye worm) hypothetical protein 0.0034 0.3384 0.3384
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0034 0.3384 0.3384
Brugia malayi Steroid receptor seven-up type 2 0.0034 0.3384 0.3384
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0034 0.3384 0.3384
Loa Loa (eye worm) steroid hormone receptor 0.0034 0.3384 0.3384
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0034 0.3384 0.3384
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0034 0.3384 0.3384
Schistosoma mansoni steroid hormone receptor ad4bp 0.0034 0.3384 0.3384

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) = 0.0000000205051 M Further kinetic evaluation of compounds supplied by Sanofi against AuroraA within a BIAcore3000 instrument K4DD. No reference
kon (binding) = 423833.333333333 Ms-1 Further kinetic evaluation of compounds supplied by Sanofi against AuroraA within a BIAcore3000 instrument K4DD. No reference
k_off (binding) = 0.00826633333333333 s-1 Further kinetic evaluation of compounds supplied by Sanofi against AuroraA within a BIAcore3000 instrument K4DD. No reference

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

No literature references available for this target.

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