Detailed information for compound 1831521

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 386.834 | Formula: C22H15ClN4O
  • H donors: 2 H acceptors: 3 LogP: 5.68 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc2c(c1)nc([nH]2)n1nc(c(c1O)c1ccccc1)c1ccccc1
  • InChi: 1S/C22H15ClN4O/c23-16-11-12-17-18(13-16)25-22(24-17)27-21(28)19(14-7-3-1-4-8-14)20(26-27)15-9-5-2-6-10-15/h1-13,28H,(H,24,25)
  • InChiKey: RJXUSTPJISGNLU-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 alkB, alkylation repair homolog 3 (E. coli) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_134523 All targets in OG5_134523
Mycobacterium leprae Conserved hypothetical protein Get druggable targets OG5_134523 All targets in OG5_134523
Mycobacterium tuberculosis Conserved hypothetical protein Get druggable targets OG5_134523 All targets in OG5_134523
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
Trypanosoma cruzi DNA topoisomerase IA, putative 0.0036 0.0084 0.0076
Onchocerca volvulus 0.0036 0.0084 0.0483
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0506 0.2989 1
Chlamydia trachomatis DNA gyrase subunit B 0.0332 0.1912 0.6292
Echinococcus multilocularis DNA topoisomerase 3 beta 1 0.0036 0.0084 0.0483
Trypanosoma cruzi DNA topoisomerase IA, putative 0.0036 0.0084 0.0076
Echinococcus multilocularis neutral alpha glucosidase AB 0.0034 0.0072 0.0414
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0018 0.0018
Leishmania major DNA topoisomerase ii 0.0082 0.0368 0.1853
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0118 0.0592 0.339
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0063 0.0251 0.1438
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0293 0.1669 1
Echinococcus multilocularis Cyclin dependent kinase 2 associated protein 0.0305 0.1745 1
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0118 0.0592 0.0592
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0018 0.0018
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0174 0.0938 0.7112
Trichomonas vaginalis prokaryotic DNA topoisomerase, putative 0.0036 0.0084 0.0232
Schistosoma mansoni alpha-glucosidase 0.0133 0.0681 0.0681
Brugia malayi hypothetical protein 0.0116 0.0578 0.0578
Leishmania major DNA topoisomerase III, putative 0.0036 0.0084 0.0076
Plasmodium falciparum DNA topoisomerase 3, putative 0.0036 0.0084 0.0282
Entamoeba histolytica DNA topoisomerase III, putative 0.0036 0.0084 0.0232
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0082 0.0368 0.1853
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0063 0.0251 0.1438
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0154 0.0814 0.0814
Echinococcus multilocularis lysosomal alpha glucosidase 0.0154 0.0814 0.4665
Entamoeba histolytica DNA topoisomerase III, putative 0.0036 0.0084 0.0232
Schistosoma mansoni intermediate filament proteins 0.0026 0.0018 0.0018
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0506 0.2989 1
Entamoeba histolytica DNA topoisomerase II, putative 0.0118 0.0592 1
Leishmania major mitochondrial DNA topoisomerase II 0.0293 0.1669 1
Trichomonas vaginalis DNA topoisomerase II, putative 0.0118 0.0592 1
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0118 0.0592 0.0592
Loa Loa (eye worm) hypothetical protein 0.0305 0.1745 0.1745
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0118 0.0592 0.339
Brugia malayi GRF zinc finger family protein 0.0036 0.0084 0.0084
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0036 0.0084 0.0084
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0293 0.1669 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0293 0.1669 1
Echinococcus granulosus lamin dm0 0.0026 0.0018 0.0105
Onchocerca volvulus Huntingtin homolog 0.0116 0.0578 0.3309
Echinococcus granulosus neutral alpha glucosidase AB 0.0034 0.0072 0.0414
Trypanosoma cruzi DNA topoisomerase III, putative 0.0036 0.0084 0.0076
Loa Loa (eye worm) DNA topoisomerase III 0.0036 0.0084 0.0084
Echinococcus multilocularis lamin dm0 0.0026 0.0018 0.0105
Onchocerca volvulus 0.0089 0.0412 0.2361
Trypanosoma cruzi DNA topoisomerase II, putative 0.0082 0.0368 0.1853
Trypanosoma brucei DNA topoisomerase III, putative 0.0036 0.0084 0.0076
Loa Loa (eye worm) hypothetical protein 0.0116 0.0578 0.0578
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0036 0.0084 0.0084
Loa Loa (eye worm) DNA topoisomerase III beta-1 0.0036 0.0084 0.0084
Mycobacterium ulcerans DNA gyrase subunit B 0.0506 0.2989 1
Echinococcus granulosus Cyclin dependent kinase 2 associated protein 0.0305 0.1745 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.0082 0.0368 0.1853
Plasmodium vivax DNA gyrase subunit B, putative 0.0506 0.2989 1
Schistosoma mansoni alpha-glucosidase 0.0133 0.0681 0.0681
Schistosoma mansoni deleted in oral cancer 1/cdk2-associated protein-like 0.0305 0.1745 0.1745
Mycobacterium leprae Conserved hypothetical protein 0.023 0.1284 1
Brugia malayi intermediate filament protein 0.0026 0.0018 0.0018
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0506 0.2989 1
Leishmania major DNA topoisomerase 1A 0.0036 0.0084 0.0076
Loa Loa (eye worm) hypothetical protein 0.0082 0.0368 0.0368
Echinococcus granulosus lysosomal alpha glucosidase 0.0154 0.0814 0.4665
Brugia malayi Glycosyl hydrolases family 31 protein 0.0154 0.0814 0.0814
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0082 0.0368 0.1853
Plasmodium falciparum DNA topoisomerase 2 0.0118 0.0592 0.1979
Loa Loa (eye worm) hypothetical protein 0.0082 0.0368 0.0368
Trypanosoma brucei DNA topoisomerase ii 0.0293 0.1669 1
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0036 0.0084 0.0076
Echinococcus granulosus intermediate filament protein 0.0026 0.0018 0.0105
Brugia malayi hypothetical protein 0.0998 0.6028 0.6028
Schistosoma mansoni lamin 0.0026 0.0018 0.0018
Plasmodium vivax DNA topoisomerase II, putative 0.0118 0.0592 0.1979
Schistosoma mansoni alpha glucosidase 0.0034 0.0072 0.0072
Echinococcus multilocularis rho GTPase activating protein 20 0.0036 0.0084 0.0483
Loa Loa (eye worm) hypothetical protein 0.0116 0.0578 0.0578
Loa Loa (eye worm) hypothetical protein 0.0026 0.0018 0.0018
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0118 0.0592 0.339
Echinococcus granulosus DNA topoisomerase 3 alpha 0.0036 0.0084 0.0483
Brugia malayi DNA topoisomerase III beta-1 0.0036 0.0084 0.0084
Echinococcus multilocularis lamin 0.0026 0.0018 0.0105
Plasmodium vivax DNA topoisomerase 3, putative 0.0036 0.0084 0.0282
Onchocerca volvulus 0.0026 0.0018 0.0105
Mycobacterium ulcerans hypothetical protein 0.023 0.1284 0.4131
Toxoplasma gondii DNA topoisomerase 2, putative 0.0118 0.0592 0.3254
Echinococcus multilocularis musashi 0.0026 0.0018 0.0105
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0118 0.0592 0.339
Schistosoma mansoni lamin 0.0026 0.0018 0.0018
Schistosoma mansoni lipoxygenase 0.0063 0.0251 0.0251
Trypanosoma brucei DNA topoisomerase IA, putative 0.0036 0.0084 0.0076
Trypanosoma cruzi DNA topoisomerase III, putative 0.0036 0.0084 0.0076
Giardia lamblia DNA topoisomerase II 0.0102 0.0494 1
Schistosoma mansoni DNA topoisomerase II 0.0118 0.0592 0.0592
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0034 0.0072 0.0072
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0018 0.0018
Plasmodium falciparum DNA gyrase subunit B 0.0506 0.2989 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0118 0.0592 0.339
Toxoplasma gondii DNA topoisomerase family protein 0.0036 0.0084 0.0076
Onchocerca volvulus Diphthamide biosynthesis protein 7 homolog 0.0305 0.1745 1
Onchocerca volvulus Huntingtin homolog 0.0116 0.0578 0.3309
Chlamydia trachomatis DNA gyrase subunit B 0.0506 0.2989 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0016 0.0016
Loa Loa (eye worm) TOPoisomerase family member 0.0118 0.0592 0.0592
Echinococcus multilocularis lysosomal alpha glucosidase 0.0154 0.0814 0.4665
Brugia malayi DNA topoisomerase III 0.0036 0.0084 0.0084
Brugia malayi Glycosyl hydrolases family 31 protein 0.0034 0.0072 0.0072
Onchocerca volvulus 0.0026 0.0018 0.0105
Brugia malayi Probable DNA topoisomerase II 0.0118 0.0592 0.0592
Trypanosoma cruzi DNA topoisomerase III, putative 0.0036 0.0084 0.0076
Trypanosoma brucei DNA topoisomerase III, putative 0.0036 0.0084 0.0076
Echinococcus granulosus DNA topoisomerase 3 beta 1 0.0036 0.0084 0.0483
Echinococcus granulosus lamin 0.0026 0.0018 0.0105
Trichomonas vaginalis prokaryotic DNA topoisomerase, putative 0.0036 0.0084 0.0232
Leishmania major DNA topoisomerase III, putative 0.0036 0.0084 0.0076

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2 uM Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis ChEMBL. 24461353

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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