Detailed information for compound 1832583

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 680.903 | Formula: C33H33Br2ClN4
  • H donors: 0 H acceptors: 0 LogP: 9.23 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(cc1)N(c1cc[n+](cc1)Cc1ccc(cc1)c1ccc(cc1)C[n+]1ccc(cc1)N(C)C)C.[Br-].[Br-]
  • InChi: 1S/C33H33ClN4.2BrH/c1-35(2)31-16-20-37(21-17-31)24-26-4-8-28(9-5-26)29-10-6-27(7-11-29)25-38-22-18-33(19-23-38)36(3)32-14-12-30(34)13-15-32;;/h4-23H,24-25H2,1-3H3;2*1H/q+2;;/p-2
  • InChiKey: YSVQQPXOQCLAHU-UHFFFAOYSA-L  

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 choline kinase alpha Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium falciparum choline kinase Get druggable targets OG5_127835 All targets in OG5_127835
Neospora caninum choline kinase, putative Get druggable targets OG5_127835 All targets in OG5_127835
Theileria parva choline kinase, putative Get druggable targets OG5_127835 All targets in OG5_127835
Plasmodium berghei choline kinase Get druggable targets OG5_127835 All targets in OG5_127835
Plasmodium yoelii choline kinase GmCK2p-like protein, putative Get druggable targets OG5_127835 All targets in OG5_127835
Cryptosporidium hominis choline kinase GmCK2p-like protein Get druggable targets OG5_127835 All targets in OG5_127835
Schistosoma japonicum ko:K00866 choline kinase [EC2.7.1.32], putative Get druggable targets OG5_127835 All targets in OG5_127835
Theileria parva choline kinase, putative Get druggable targets OG5_127835 All targets in OG5_127835
Echinococcus granulosus choline:ethanolamine kinase Get druggable targets OG5_127835 All targets in OG5_127835
Plasmodium vivax choline kinase, putative Get druggable targets OG5_127835 All targets in OG5_127835
Brugia malayi Choline/ethanolamine kinase family protein Get druggable targets OG5_127835 All targets in OG5_127835
Loa Loa (eye worm) choline/ethanolamine kinase Get druggable targets OG5_127835 All targets in OG5_127835
Theileria parva choline kinase, putative Get druggable targets OG5_127835 All targets in OG5_127835
Theileria parva choline kinase, putative Get druggable targets OG5_127835 All targets in OG5_127835
Candida albicans likely choline kinase similar to S. cerevisiae CKI1 (YLR133W) Get druggable targets OG5_127835 All targets in OG5_127835
Theileria parva choline kinase, putative Get druggable targets OG5_127835 All targets in OG5_127835
Echinococcus multilocularis choline:ethanolamine kinase Get druggable targets OG5_127835 All targets in OG5_127835
Cryptosporidium parvum putative choline kinase Get druggable targets OG5_127835 All targets in OG5_127835
Plasmodium knowlesi choline kinase, putative Get druggable targets OG5_127835 All targets in OG5_127835
Toxoplasma gondii phosphotransferase enzyme family protein Get druggable targets OG5_127835 All targets in OG5_127835

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei choline/ethanolamine kinase choline kinase alpha 457 aa 474 aa 22.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis acetylcholinesterase 0.0685046 0.514247 0.295376
Brugia malayi Matrixin family protein 0.0317259 0.154155 0.299769
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.118118 1 1
Loa Loa (eye worm) hypothetical protein 0.0685046 0.514247 0.514247
Onchocerca volvulus Matrilysin homolog 0.0291022 0.128467 1
Loa Loa (eye worm) carboxylesterase 0.0685046 0.514247 0.514247
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0685046 0.514247 0.50144
Loa Loa (eye worm) hypothetical protein 0.0685046 0.514247 0.514247
Echinococcus granulosus acetylcholinesterase 0.0685046 0.514247 0.295376
Mycobacterium ulcerans hydrolase 0.015981 0 0.5
Brugia malayi Hemopexin family protein 0.0186047 0.0256885 0.0499535
Echinococcus granulosus carboxylesterase 5A 0.0685046 0.514247 0.295376
Loa Loa (eye worm) hypothetical protein 0.118118 1 1
Brugia malayi Carboxylesterase family protein 0.0685046 0.514247 1
Brugia malayi Carboxylesterase family protein 0.0685046 0.514247 1
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.118118 1 1
Loa Loa (eye worm) matrixin family protein 0.0291022 0.128467 0.128467
Echinococcus multilocularis acetylcholinesterase 0.0685046 0.514247 0.295376
Echinococcus granulosus hormone sensitive lipase 0.118118 1 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.0291022 0.128467 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0685046 0.514247 0.514247
Mycobacterium leprae PROBABLE HYDROLASE 0.015981 0 0.5
Echinococcus granulosus acetylcholinesterase 0.0685046 0.514247 0.295376
Echinococcus multilocularis carboxylesterase 5A 0.0685046 0.514247 0.295376
Loa Loa (eye worm) matrixin family protein 0.0317259 0.154155 0.154155
Echinococcus multilocularis hormone sensitive lipase 0.118118 1 1
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.015981 0 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.118118 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.007 uM Antiplasmodial activity against Plasmodium falciparum 3D7 infected in human erythrocytes assessed as parasite growth inhibition after 72 hrs by SYBR Green I dye based fluorescence assay ChEMBL. 25089811
IC50 (functional) = 11.7 uM Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay ChEMBL. 24387243
Kd (binding) = 0.62 uM Binding affinity to human CK-alpha1 by tryptophan fluorescence spectroscopic analysis ChEMBL. 24387243

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 24387243
Plasmodium falciparum 25089811

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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