Detailed information for compound 605648

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 432.741 | Formula: C20H19BrClN3O
  • H donors: 2 H acceptors: 2 LogP: 5.18 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc2c(c1)nccc2NCCCCNC(=O)c1ccccc1Br
  • InChi: 1S/C20H19BrClN3O/c21-17-6-2-1-5-15(17)20(26)25-11-4-3-10-23-18-9-12-24-19-13-14(22)7-8-16(18)19/h1-2,5-9,12-13H,3-4,10-11H2,(H,23,24)(H,25,26)
  • InChiKey: BZCJMDNUOPIFDP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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-directed RNA polymerase subunit, putative 0 0.0019 0.0353
Mycobacterium ulcerans DNA-directed RNA polymerase subunit beta' 0.0001 0.0227 0.0216
Mycobacterium ulcerans DNA-directed RNA polymerase subunit beta 0.0031 0.9647 1
Chlamydia trachomatis DNA-directed RNA polymerase subunit alpha 0.0013 0.3777 0.3769
Trichomonas vaginalis DNA-directed RNA polymerase I largest subunit, putative 0.0001 0.0227 0.4016
Echinococcus granulosus DNA directed RNA polymerase III subunit RPC1 0.0001 0.0227 0.399
Chlamydia trachomatis DNA-directed RNA polymerase subunit beta 0.0031 0.9647 1
Trypanosoma brucei DNA-directed RNA polymerase subunit, putative 0 0.0019 0.0175
Trichomonas vaginalis DNA-directed RNA polymerase I subunit, putative 0.0002 0.0541 1
Schistosoma mansoni DNA-directed rna polymerase II subunit 0.0002 0.0541 1
Trichomonas vaginalis DNA-directed RNA polymerase subunit rpb6, putative 0 0.0019 0.0044
Echinococcus granulosus DNA directed RNA polymerase II subunit 0.0001 0.0227 0.399
Toxoplasma gondii DNA-directed RNA polymerase III RPC2 0.0002 0.0541 0.4809
Mycobacterium tuberculosis Probable DNA-directed RNA polymerase (alpha chain) RpoA (transcriptase alpha chain) (RNA polymerase alpha subunit) (DNA-directed 0.0013 0.3777 0.5
Loa Loa (eye worm) DNA-directed RNA polymerase 0.0002 0.0422 0.7801
Loa Loa (eye worm) hypothetical protein 0 0.0019 0.0353
Trypanosoma brucei DNA-directed rna polymerase I largest subunit, putative 0.0001 0.0148 0.2597
Trypanosoma cruzi RNA polymerase I second largest subunit, putative 0.0002 0.0353 0.6519
Plasmodium vivax DNA-directed RNA polymerase III largest subunit, putative 0.0001 0.0227 0.1914
Trypanosoma brucei DNA-directed RNA polymerase II subunit 2, putative 0.0002 0.0541 1
Toxoplasma gondii DNA-directed RNA polymerase I RPA2 0.0002 0.0353 0.3104
Treponema pallidum DNA-directed RNA polymerase subunit alpha 0.0013 0.3777 0.3903
Brugia malayi RNA polymerase Rpb1, domain 1 family protein 0.0001 0.0227 0.399
Trypanosoma brucei RNA polymerase IIA largest subunit 0.0001 0.0227 0.4095
Echinococcus granulosus DNA directed RNA polymerase II subunit RPB2 0.0002 0.0541 1
Plasmodium falciparum RNA polymerase I 0.0001 0.0227 0.1931
Echinococcus granulosus DNA directed RNA polymerase III subunit RPC2 0.0002 0.0541 1
Mycobacterium leprae DNA-DIRECTED RNA POLYMERASE (BETA CHAIN) RPOB (TRANSCRIPTASE BETA CHAIN) (RNA POLYMERASE BETA SUBUNIT) 0.0031 0.9647 1
Trypanosoma cruzi DNA-directed RNA polymerase III subunit, putative 0 0.0019 0.0353
Trypanosoma brucei DNA-directed RNA polymerase III, putative 0.0002 0.0541 1
Echinococcus granulosus DNA directed RNA polymerase I subunit RPA1 0.0001 0.0148 0.2465
Giardia lamblia RNA polymerase AI large subunit 0.0001 0.0227 0.399
Giardia lamblia DNA-directed RNA polymerase II largest subunit RPB1 0.0001 0.0227 0.399
Trypanosoma brucei DNA-directed RNA polymerase II subunit RPB1 0.0001 0.0227 0.4095
Entamoeba histolytica DNA-directed RNA polymerase III subunit 127.6 kDa polypeptide, putative 0.0002 0.0541 1
Trypanosoma cruzi DNA-directed RNA polymerase III subunit, putative 0.0001 0.01 0.185
Plasmodium falciparum DNA-directed RNA polymerase II subunit RPB2, putative 0.0002 0.0541 0.4808
Giardia lamblia DNA-directed RNA polymerase subunit B 0.0002 0.0541 1
Plasmodium falciparum DNA-directed RNA polymerase II subunit RPB1 0.0001 0.0227 0.1931
Loa Loa (eye worm) hypothetical protein 0.0001 0.0227 0.4202
Loa Loa (eye worm) DNA-directed RNA polymerase II second largest subunit 0.0002 0.0541 1
Trypanosoma cruzi DNA-directed RNA polymerase III subunit C1, putative 0.0001 0.0227 0.4202
Toxoplasma gondii DNA-directed RNA polymerase II RPB1 0.0001 0.0227 0.1969
Brugia malayi DNA-directed RNA polymerase II second largest subunit, putative 0.0002 0.0541 1
Brugia malayi RNA polymerase Rpb1, domain 2 family protein 0.0001 0.0227 0.399
Wolbachia endosymbiont of Brugia malayi DNA-directed RNA polymerase subunit alpha 0.0013 0.3777 0.3765
Schistosoma mansoni DNA-directed RNA polymerase I subunit 0.0002 0.0353 0.6408
Plasmodium falciparum DNA-directed RNA polymerase subunit beta, putative 0.0001 0.0226 0.1923
Trypanosoma cruzi DNA-directed RNA polymerase III, putative 0.0002 0.0541 1
Plasmodium vivax DNA-directed RNA polymerase I 190 kDa polypeptide, putative 0.0001 0.0227 0.1914
Plasmodium falciparum DNA-directed RNA polymerase I subunit RPA2, putative 0.0002 0.0353 0.3081
Brugia malayi DNA-directed RNA polymerase III subunit 127.6 kDa polypeptide 0.0002 0.0541 1
Mycobacterium leprae PROBABLE DNA-DIRECTED RNA POLYMERASE (ALPHA CHAIN) RPOA (TRANSCRIPTASE ALPHA CHAIN) (RNA POLYMERASE ALPHA SUBUNIT) (DNA-DIRECTED 0.0013 0.3777 0.3769
Schistosoma mansoni DNA-directed RNA polymerase III subunit 0.0002 0.0541 1
Plasmodium vivax DNA-directed RNA polymerase II subunit RPB1, putative 0.0001 0.0227 0.1914
Echinococcus multilocularis DNA directed RNA polymerase II subunit RPB2 0.0002 0.0541 1
Trichomonas vaginalis DNA-directed RNA polymerase I subunit, putative 0.0002 0.0541 1
Entamoeba histolytica DNA-directed RNA polymerase I largest subunit, putative 0.0001 0.0227 0.399
Trypanosoma cruzi DNA-directed RNA polymerase subunit, putative 0 0.0019 0.0353
Trypanosoma cruzi DNA-directed rna polymerase I largest subunit, putative 0.0001 0.0148 0.2731
Plasmodium vivax DNA-directed RNA polymerase II subunit RPB2, putative 0.0002 0.0541 0.4797
Trypanosoma brucei DNA-directed RNA polymerase I subunit, putative 0 0.0019 0.0175
Plasmodium falciparum DNA-directed RNA polymerases I, II, and III subunit RPABC2, putative 0 0.0019 0.0021
Leishmania major RNA polymerase ii largest subunit 0.0001 0.0227 0.399
Mycobacterium ulcerans DNA-directed RNA polymerase subunit alpha 0.0013 0.3777 0.3903
Trypanosoma brucei DNA-directed RNA polymerase III largest subunit, putative 0.0001 0.0091 0.1534
Echinococcus multilocularis DNA directed RNA polymerase II subunit 0.0001 0.0227 0.399
Loa Loa (eye worm) RNA polymerase III 128kD subunit-PA 0.0002 0.0541 1
Schistosoma mansoni RNA polymerase Rpb1 0.0001 0.0227 0.4016
Treponema pallidum DNA-directed RNA polymerase subunit beta' 0.0001 0.0227 0.0216
Trypanosoma cruzi DNA-directed rna polymerase II subunit, putative 0 0.0019 0.0353
Loa Loa (eye worm) DNA-directed RNA polymerase II largest subunit 0.0001 0.0227 0.4202
Plasmodium vivax DNA-directed RNA polymerase alpha chain, putative 0.0004 0.1107 1
Toxoplasma gondii DNA-directed RNA polymerase III RPC1 0.0001 0.0227 0.1969
Entamoeba histolytica DNA-directed RNA polymerase subunit, putative 0.0002 0.0541 1
Loa Loa (eye worm) RNA polymerase Rpb1 0.0001 0.0227 0.4202
Echinococcus multilocularis DNA directed RNA polymerase III subunit RPC2 0.0002 0.0541 1
Plasmodium falciparum DNA-directed RNA polymerase alpha chain, putative 0.0004 0.1107 1
Trypanosoma cruzi DNA-directed rna polymerase II subunit, putative 0 0.0019 0.0353
Giardia lamblia DNA-directed RNA polymerase subunit B 0.0002 0.0353 0.6392
Plasmodium falciparum DNA-directed RNA polymerase III subunit RPC2, putative 0.0002 0.0541 0.4808
Trichomonas vaginalis DNA-directed RNA polymerase subunit rpb6, putative 0 0.0019 0.0044
Echinococcus multilocularis DNA directed RNA polymerase III subunit RPC1 0.0001 0.0227 0.399
Leishmania major DNA-directed RNA polymerase III largest subunit , putative 0.0001 0.0227 0.399
Loa Loa (eye worm) hypothetical protein 0.0001 0.01 0.185
Leishmania major DNA-directed RNA polymerase polypeptide, putative 0.0002 0.0541 1
Leishmania major RNA polymerase I second largest subunit, putative 0.0002 0.0353 0.6392
Trypanosoma brucei RNA polymerase I second largest subunit 0.0002 0.0353 0.6455
Giardia lamblia DNA-directed RNA polymerase RPB2 0.0002 0.0541 1
Schistosoma mansoni DNA-directed RNA polymerase III subunit 0.0002 0.0541 1
Brugia malayi DNA-directed RNA polymerase, beta subunit family protein 0.0002 0.0541 1
Trypanosoma cruzi RNA polymerase IIA largest subunit, putative 0.0001 0.0227 0.4202
Echinococcus multilocularis DNA directed RNA polymerase I subunit RPA1 0.0001 0.0148 0.2465
Schistosoma mansoni DNA-directed rna polymerase subunit rpb6 0 0.0019 0.0044
Trichomonas vaginalis DNA-directed RNA polymerase III subunit, putative 0.0002 0.0541 1
Treponema pallidum DNA-directed RNA polymerase subunit beta 0.0031 0.9647 1
Trypanosoma cruzi DNA-directed RNA polymerase I subunit, putative 0 0.0019 0.0353
Plasmodium vivax DNA-directed RNA polymerase I subunit RPA2, putative 0.0002 0.0353 0.3066
Trichomonas vaginalis DNA-directed RNA polymerase subunit rpb6, putative 0 0.0019 0.0044
Leishmania major DNA-directed rna polymerase I largest subunit, putative 0.0001 0.0148 0.2465
Trypanosoma cruzi DNA-directed RNA polymerase subunit, putative 0 0.0019 0.0353
Trypanosoma brucei DNA-directed RNA polymerases II and III subunit RPB6, putative 0 0.0019 0.0175
Schistosoma mansoni DNA-directed RNA polymerase II largest subunit 0.0001 0.0227 0.4016
Giardia lamblia DNA-directed RNA polymerase subunit A 0.0001 0.0227 0.399
Trichomonas vaginalis RNA polymerase A, putative 0.0001 0.0148 0.2499
Entamoeba histolytica DNA-directed RNA polymerase II large subunit, putative 0.0001 0.0227 0.399
Echinococcus multilocularis DNA directed RNA polymerase I subunit RPA2 0.0002 0.0541 1
Echinococcus granulosus DNA directed RNA polymerase I subunit RPA2 0.0002 0.0541 1
Schistosoma mansoni DNA-directed RNA polymerase I 0.0001 0.0227 0.4016
Toxoplasma gondii DNA-directed RNA polymerase II RPB2 0.0002 0.0541 0.4809
Trypanosoma brucei DNA-directed RNA polymerase I largest subunit 0.0001 0.0148 0.2597
Entamoeba histolytica DNA-directed RNA polymerase III largest subunit, putative 0.0001 0.0227 0.399
Plasmodium vivax DNA-directed RNA polymerase III subunit, putative 0.0002 0.0541 0.4797
Trypanosoma brucei DNA-directed RNA polymerase subunit, putative 0 0.0019 0.0175
Plasmodium falciparum DNA-directed RNA polymerase III subunit RPC1, putative 0.0001 0.0227 0.1931
Trypanosoma cruzi DNA-directed RNA polymerase subunit, putative 0 0.0019 0.0353
Trichomonas vaginalis DNA-directed RNA polymerase I largest subunit, putative 0.0001 0.0227 0.4016
Entamoeba histolytica DNA-directed RNA polymerase subunit, putative 0.0002 0.0541 1
Trypanosoma cruzi DNA-directed RNA polymerase II subunit 2, putative 0.0001 0.0314 0.5815
Toxoplasma gondii DNA-directed RNA polymerase I RPA1 0.0001 0.0227 0.1969
Toxoplasma gondii DNA-directed RNA polymerase alpha chain rpoA 0.0004 0.1114 1
Brugia malayi DNA-directed RNA polymerase II largest subunit, putative 0.0001 0.0227 0.399
Toxoplasma gondii DNA-directed RNA polymerase II RPB6 0 0.0019 0.0084
Trypanosoma brucei DNA-directed RNA polymerase III subunit C1 0.0001 0.0227 0.4095

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) NOVARTIS: Antimalarial liver stage activity measured as a greater than 50% reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells at 10uM compound concentration, determined by immuno-fluorescence. ChEMBL. 22096101
CC50 (functional) > 10 uM Huh7 cytotoxicity for Pf inhibitors Novartis-GNF Malaria Box. No reference
CC50 > 10 uM NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7) ChEMBL. 18579783
EC50 (functional) = 0.468 uM PF proliferation inhibition 3D7 Novartis-GNF Malaria Box. No reference
EC50 (functional) = 0.468 uM NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
EC50 (functional) = 0.494 uM W2 Pf proliferation inhibition Novartis-GNF Malaria Box. No reference
EC50 (functional) = 0.494 uM NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
IFI promiscuity index = 0.01852 IFI promiscuity index Novartis-GNF Malaria Box. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 18579783

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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