Detailed information for compound 1688421

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 862.949 | Formula: C40H63N8O11P
  • H donors: 8 H acceptors: 11 LogP: 1.22 Rotable bonds: 31
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC[C@@H](C(=O)N[C@@H]([C@H](OP(=O)(O)O)C)C(=O)N)NC(=O)[C@H](Cc1ncn(c1)CCCCCCCCc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)C)CC(C)C
  • InChi: 1S/C40H63N8O11P/c1-26(2)21-31(44-40(55)34-18-14-20-48(34)28(4)50)37(52)43-32(38(53)45-33(24-49)39(54)46-35(36(41)51)27(3)59-60(56,57)58)22-30-23-47(25-42-30)19-13-8-6-5-7-10-15-29-16-11-9-12-17-29/h9,11-12,16-17,23,25-27,31-35,49H,5-8,10,13-15,18-22,24H2,1-4H3,(H2,41,51)(H,43,52)(H,44,55)(H,45,53)(H,46,54)(H2,56,57,58)/t27-,31+,32+,33+,34+,35+/m1/s1
  • InChiKey: CZPWZRXIYDNNLI-BKXCAEITSA-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 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
Giardia lamblia Kinase, PLK 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
Onchocerca volvulus Serine\/threonine kinase homolog 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 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
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
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
Leishmania braziliensis protein kinase, putative,polo-like 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
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
Brugia malayi serine/threonine-protein kinase plk-2 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
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
Candida albicans protein serine/threonine 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
Candida albicans protein serine/threonine 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
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
Leishmania major protein kinase, putative,polo-like 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
Trichomonas vaginalis CAMK family protein kinase 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
Schistosoma japonicum ko:K06631 polo-like kinase 1, 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
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0028 0.0398 1
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0026 0.0321 0.0198
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0042 0.1203 0.1091
Loa Loa (eye worm) hypothetical protein 0.0045 0.1364 0.2595
Trichomonas vaginalis CAMK family protein kinase 0.0056 0.2014 0.2125
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.5257 1
Schistosoma mansoni transcription factor btf3 0.0041 0.114 0.1027
Loa Loa (eye worm) hypothetical protein 0.0021 0.0003 0.0006
Loa Loa (eye worm) hypothetical protein 0.0021 0.0003 0.0006
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0114 0.5257 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0028 0.0398 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0028 0.0398 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0026 0.0321 0.0198
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0028 0.0398 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.5257 1
Mycobacterium ulcerans hypothetical protein 0.0028 0.0398 1
Echinococcus multilocularis geminin 0.0198 1 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0114 0.5257 0.5196
Mycobacterium ulcerans acyl-CoA synthetase 0.0028 0.0398 1
Loa Loa (eye worm) ICD-1 protein 0.0041 0.114 0.2168
Schistosoma mansoni hypothetical protein 0.0024 0.0195 0.0071
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0114 0.5257 0.5196
Loa Loa (eye worm) hypothetical protein 0.0021 0.0003 0.0006
Toxoplasma gondii NAC domain-containing protein 0.0041 0.114 0.5
Onchocerca volvulus Serine\/threonine kinase homolog 0.0114 0.5257 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0028 0.0398 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.5257 1
Loa Loa (eye worm) hypothetical protein 0.0083 0.3495 0.665
Loa Loa (eye worm) hypothetical protein 0.0028 0.0398 0.0757
Brugia malayi Bromodomain containing protein 0.0045 0.1359 0.1979
Loa Loa (eye worm) hypothetical protein 0.0021 0.0003 0.0006
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0114 0.5257 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0028 0.0398 1
Plasmodium vivax basic transcription factor 3b, putative 0.0041 0.114 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.0114 0.5257 1
Entamoeba histolytica transcription factor BTF3, putative 0.0041 0.114 0.1526
Brugia malayi serine/threonine-protein kinase plk-2 0.0114 0.5257 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.0003 0.0006
Echinococcus granulosus transcription factor btf3 0.0041 0.114 0.1027
Trypanosoma brucei polo-like protein kinase 0.0114 0.5257 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.5257 1
Brugia malayi Bromodomain containing protein 0.0088 0.3777 0.6955
Schistosoma mansoni hypothetical protein 0.0198 1 1
Schistosoma mansoni bromodomain containing protein 0.0074 0.3005 0.2916
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0028 0.0398 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0398 0.0757
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0026 0.0321 0.0198
Loa Loa (eye worm) PHD-finger family protein 0.0024 0.0195 0.0372
Brugia malayi beta-NAC-like protein 0.0041 0.114 0.1526
Loa Loa (eye worm) hypothetical protein 0.0028 0.0398 0.0757
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.5257 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.007 0.2769 0.2677
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.5257 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.5257 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0028 0.0398 1
Loa Loa (eye worm) hypothetical protein 0.005 0.1646 0.3131
Trichomonas vaginalis CAMK family protein kinase 0.0056 0.2014 0.2125
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0021 0.0003 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.007 0.2769 0.2677
Echinococcus multilocularis transcription factor btf3 0.0041 0.114 0.1027
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.5257 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.5257 1
Leishmania major basic transcription factor 3a, putative 0.0041 0.114 0.1526
Brugia malayi PHD-finger family protein 0.0029 0.0477 0.0163
Mycobacterium ulcerans acyl-CoA synthetase 0.0028 0.0398 1
Entamoeba histolytica hypothetical protein 0.0041 0.114 0.1526
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0042 0.1203 0.1091
Giardia lamblia Kinase, PLK 0.0114 0.5257 0.5
Schistosoma mansoni hypothetical protein 0.0198 1 1
Schistosoma mansoni kinase 0.0058 0.2099 0.1999
Loa Loa (eye worm) hypothetical protein 0.0048 0.152 0.2892
Schistosoma mansoni serine/threonine protein kinase 0.0114 0.5257 0.5196
Plasmodium falciparum basic transcription factor 3b, putative 0.0041 0.114 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0028 0.0398 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.32 uM Competitive binding affinity to GFP-HA-fused PLK1 polo box domain expressed in HEK293A cells using biotinylated p-T38 peptide as substrate after 1 hr by ELISA ChEMBL. 23159568

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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