Detailed information for compound 931064

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 350.594 | Formula: C15H9BrClNO2
  • H donors: 2 H acceptors: 2 LogP: 3.86 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc2c(c1)/C(=C\c1ccc(c(c1)Br)O)/C(=O)N2
  • InChi: 1S/C15H9BrClNO2/c16-12-6-8(1-4-14(12)19)5-11-10-7-9(17)2-3-13(10)18-15(11)20/h1-7,19H,(H,18,20)/b11-5+
  • InChiKey: ZJDWRSISRACTCK-VZUCSPMQSA-N  

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 leucine-rich repeat kinase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus leucine rich repeat serine:threonine protein Get druggable targets OG5_131478 All targets in OG5_131478
Loa Loa (eye worm) TKL/LRRK protein kinase Get druggable targets OG5_131478 All targets in OG5_131478
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_131478 All targets in OG5_131478
Echinococcus multilocularis leucine rich repeat serine:threonine protein Get druggable targets OG5_131478 All targets in OG5_131478

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
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A 0.0023 0.0909 0.3578
Loa Loa (eye worm) TKL/LRRK protein kinase 0.007 0.5024 0.5024
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0042 0.2539 1
Leishmania major mitochondrial DNA topoisomerase II 0.01 0.7624 0.8585
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.01 0.7624 0.8585
Entamoeba histolytica DNA topoisomerase II, putative 0.0127 1 1
Echinococcus multilocularis leucine rich repeat serine:threonine protein 0.007 0.5024 0.5024
Loa Loa (eye worm) hypothetical protein 0.0027 0.1256 0.1256
Chlamydia trachomatis DNA gyrase subunit A 0.0023 0.0909 0.1849
Trypanosoma cruzi DNA topoisomerase II, putative 0.0114 0.8881 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.6341 0.6341
Loa Loa (eye worm) hypothetical protein 0.0085 0.6341 0.6341
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0127 1 1
Mycobacterium ulcerans DNA gyrase subunit A 0.0023 0.0909 0.3578
Leishmania major DNA topoisomerase ii 0.0114 0.8881 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.3796 0.3796
Treponema pallidum DNA gyrase, subunit A (gyrA) 0.0023 0.0909 0.3578
Mycobacterium ulcerans DNA gyrase subunit B 0.0042 0.2539 1
Giardia lamblia DNA topoisomerase II 0.0122 0.9509 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.3796 0.3796
Trichomonas vaginalis DNA topoisomerase II, putative 0.0127 1 1
Loa Loa (eye worm) TOPoisomerase family member 0.0127 1 1
Plasmodium vivax DNA topoisomerase II, putative 0.0127 1 1
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0127 1 1
Plasmodium vivax DNA gyrase subunit B, putative 0.0042 0.2539 0.2539
Brugia malayi Protein kinase domain containing protein 0.007 0.5024 0.5024
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0114 0.8881 1
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 0.0023 0.0909 0.0909
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0114 0.8881 1
Schistosoma mansoni DNA topoisomerase II 0.0127 1 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.0114 0.8881 1
Plasmodium falciparum DNA gyrase subunit A 0.0023 0.0909 0.0909
Trypanosoma brucei DNA topoisomerase ii 0.01 0.7624 0.8585
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0042 0.2539 1
Chlamydia trachomatis DNA gyrase subunit A 0.0023 0.0909 0.1849
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0127 1 1
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0092 0.6943 1
Toxoplasma gondii DNA topoisomerase 2, putative 0.0127 1 1
Plasmodium vivax DNA gyrase subunit A, putative 0.0023 0.0909 0.0909
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0042 0.2539 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.1256 0.1256
Loa Loa (eye worm) hypothetical protein 0.0027 0.1256 0.1256
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.01 0.7624 0.8585
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0092 0.6943 1
Echinococcus granulosus leucine rich repeat serine:threonine protein 0.0071 0.5065 0.5065
Chlamydia trachomatis DNA gyrase subunit B 0.0042 0.2539 0.5167
Brugia malayi Probable DNA topoisomerase II 0.0127 1 1
Mycobacterium leprae Probable DNA topoisomerase I TopA (omega-protein) (relaxing enzyme) (untwisting enzyme) (swivelase) (type I DNA topoisomerase) ( 0.0013 0 0.5
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0042 0.2539 0.2539
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0092 0.6943 1
Chlamydia trachomatis DNA gyrase subunit B 0.0069 0.4915 1
Plasmodium falciparum DNA gyrase subunit B 0.0042 0.2539 0.2539
Plasmodium falciparum DNA topoisomerase 2 0.0127 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.046 uM Inhibition of recombinant LRRK2 (unknown origin) using gamma-32P-ATP assessed as LRRKtide substrate phosphorylation level by autoradiography ChEMBL. 25219901
IC50 (binding) = 0.064 uM Inhibition of recombinant LRRK2 G2019S mutant (unknown origin) using gamma-32P-ATP assessed as LRRKtide substrate phosphorylation level by autoradiography ChEMBL. 25219901
Inhibition (binding) = 19 % Inhibition of human recombinant GSK3beta using CFFKNIVTPRTPPPSQGK-amide substrate after 90 mins incubation by LANCE method ChEMBL. 25219901
Inhibition (binding) = 30 % Inhibition of human recombinant GSK3alpha using CFFKNIVTPRTPPPSQGK-amide substrate after 60 mins incubation by LANCE method ChEMBL. 25219901

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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