Detailed information for compound 1111922

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 325.203 | Formula: C17H13BrN2
  • H donors: 1 H acceptors: 1 LogP: 4.16 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc2c(c1)c1nc3ccccc3c(c1CC2)N
  • InChi: 1S/C17H13BrN2/c18-11-7-5-10-6-8-13-16(19)12-3-1-2-4-15(12)20-17(13)14(10)9-11/h1-5,7,9H,6,8H2,(H2,19,20)
  • InChiKey: ZHCIZNYIQLXSOR-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
Schistosoma mansoni inositol monophosphatase 0.0041 0.0535 0.0535
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0535 1
Brugia malayi Intermediate filament tail domain containing protein 0.0024 0.0156 0.0147
Echinococcus multilocularis zinc finger protein 0.0022 0.0106 0.0096
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0017 0.001 0.0178
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0079 0.1375 0.1375
Brugia malayi exodeoxyribonuclease III family protein 0.004 0.0503 0.0494
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0037 0.0439 0.1409
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0084 0.1493 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0041 0.0535 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0055 0.0849 0.4372
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0535 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.004 0.051 0.0501
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0065 0.1076 0.1068
Schistosoma mansoni intermediate filament proteins 0.0024 0.0156 0.0156
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0065 0.1076 0.1068
Onchocerca volvulus 0.0079 0.1375 1
Echinococcus multilocularis acetylcholinesterase 0.0465 1 1
Echinococcus multilocularis acetylcholinesterase 0.0465 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0079 0.1375 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0084 0.1493 0.5
Schistosoma mansoni protein phosphatase 2C 0.0017 0.001 0.001
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0084 0.1493 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0465 1 1
Echinococcus granulosus peptidase Clp S14 family 0.0055 0.0849 0.084
Loa Loa (eye worm) hypothetical protein 0.0078 0.1371 0.1363
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0029 0.0267 0.1732
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.004 0.0503 0.0494
Echinococcus multilocularis lysine specific demethylase 5A 0.0065 0.1076 0.1068
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0084 0.1493 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0029 0.0267 0.1732
Echinococcus granulosus lysine specific demethylase 5A 0.0067 0.1124 0.1115
Schistosoma mansoni phd/f-box containing protein 0.0017 0.001 0.001
Echinococcus granulosus intermediate filament protein 0.0024 0.0156 0.0147
Echinococcus granulosus methyl CpG binding domain protein 2 0.0019 0.0043 0.0034
Schistosoma mansoni methyl-cpg binding protein mbd 0.0019 0.0043 0.0043
Schistosoma mansoni phosphatidylserine receptor 0.0017 0.001 0.001
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.004 0.0503 0.9402
Loa Loa (eye worm) hypothetical protein 0.0079 0.1375 0.1367
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0055 0.0849 0.4372
Echinococcus multilocularis peptidase Clp (S14 family) 0.0055 0.0849 0.084
Mycobacterium tuberculosis Carboxylesterase LipT 0.0079 0.1375 1
Toxoplasma gondii hypothetical protein 0.0029 0.0267 0.1732
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0041 0.0535 0.0367
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0084 0.1493 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0041 0.0535 0.0367
Schistosoma mansoni transcription factor LCR-F1 0.0029 0.0269 0.0269
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0084 0.1493 0.1485
Loa Loa (eye worm) bromodomain containing protein 0.002 0.0059 0.0049
Loa Loa (eye worm) cytochrome P450 family protein 0.0029 0.0263 0.0254
Loa Loa (eye worm) hypothetical protein 0.0079 0.1375 0.1367
Brugia malayi PHD-finger family protein 0.0028 0.0238 0.0228
Schistosoma mansoni ap endonuclease 0.004 0.0503 0.0503
Schistosoma mansoni ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related 0.0017 0.001 0.001
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0079 0.1375 0.1367
Brugia malayi Carboxylesterase family protein 0.0079 0.1375 0.1367
Echinococcus granulosus fetal alzheimer antigen falz 0.0025 0.0179 0.017
Leishmania major hypothetical protein, conserved 0.0017 0.001 0.0178
Echinococcus multilocularis lamin dm0 0.0024 0.0156 0.0147
Loa Loa (eye worm) acetylcholinesterase 1 0.0465 1 1
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0041 0.0535 0.0323
Brugia malayi Bromodomain containing protein 0.0083 0.1477 0.1469
Brugia malayi intermediate filament protein 0.0024 0.0156 0.0147
Schistosoma mansoni ap endonuclease 0.004 0.0503 0.0503
Loa Loa (eye worm) hypothetical protein 0.0024 0.0156 0.0147
Echinococcus granulosus neuroligin 0.0079 0.1375 0.1367
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.004 0.0503 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0079 0.1375 0.1375
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0084 0.1493 0.1485
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.002 0.0057 0.0047
Trichomonas vaginalis inositol monophosphatase, putative 0.0041 0.0535 0.0367
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0535 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0079 0.1375 0.8806
Schistosoma mansoni bromodomain containing protein 0.007 0.1187 0.1187
Brugia malayi Carboxylesterase family protein 0.0079 0.1375 0.1367
Echinococcus multilocularis neuropeptide s receptor 0.0411 0.8792 0.8791
Schistosoma mansoni jumonji/arid domain-containing protein 0.0067 0.1124 0.1124
Loa Loa (eye worm) hypothetical protein 0.0079 0.1375 0.1367
Schistosoma mansoni gliotactin 0.0079 0.1375 0.1375
Loa Loa (eye worm) hypothetical protein 0.0045 0.0629 0.062
Schistosoma mansoni jumonji/arid domain-containing protein 0.0067 0.1124 0.1124
Entamoeba histolytica exodeoxyribonuclease III, putative 0.004 0.0503 0.88
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.004 0.0503 0.0494
Echinococcus multilocularis BC026374 protein (S09 family) 0.0079 0.1375 0.1367
Loa Loa (eye worm) hypothetical protein 0.0465 1 1
Onchocerca volvulus 0.0079 0.1375 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0043 0.0034
Brugia malayi Carboxylesterase family protein 0.0079 0.1375 0.1367
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0084 0.1493 1
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0019 0.0043 0.0034
Loa Loa (eye worm) inositol-1 0.0041 0.0535 0.0526
Echinococcus granulosus zinc finger protein 0.0022 0.0106 0.0096
Loa Loa (eye worm) hypothetical protein 0.0079 0.1375 0.1367
Loa Loa (eye worm) MH2 domain-containing protein 0.0128 0.2479 0.2472
Onchocerca volvulus 0.0079 0.1375 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0079 0.1375 0.1375
Treponema pallidum exodeoxyribonuclease (exoA) 0.004 0.0503 0.1929
Echinococcus multilocularis musashi 0.0024 0.0156 0.0147
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0041 0.0535 0.0323
Brugia malayi jmjC domain containing protein 0.0065 0.1076 0.1068
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0084 0.1493 1
Echinococcus granulosus acetylcholinesterase 0.0465 1 1
Loa Loa (eye worm) carboxylesterase 0.0079 0.1375 0.1367
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0025 0.0179 0.017
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0025 0.0179 0.0179
Schistosoma mansoni acetylcholinesterase 0.0079 0.1375 0.1375
Brugia malayi Carboxylesterase family protein 0.0079 0.1375 0.1367
Loa Loa (eye worm) hypothetical protein 0.0047 0.0676 0.0668
Schistosoma mansoni hypothetical protein 0.0029 0.0269 0.0269
Schistosoma mansoni lamin 0.0024 0.0156 0.0156
Trypanosoma brucei JmjC domain, hydroxylase, putative 0.0017 0.001 0.0178
Onchocerca volvulus 0.0079 0.1375 1
Echinococcus multilocularis para nitrobenzyl esterase 0.0079 0.1375 0.1367
Loa Loa (eye worm) intermediate filament protein 0.0024 0.0156 0.0147
Echinococcus granulosus acetylcholinesterase 0.0465 1 1
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0041 0.0535 0.3542
Loa Loa (eye worm) hypothetical protein 0.0079 0.1375 0.1367
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0019 0.0043 0.0043
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0017 0.001 0.0178
Loa Loa (eye worm) transcription factor SMAD2 0.0128 0.2479 0.2472
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.002 0.0057 0.0047
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.004 0.0503 0.9402
Schistosoma mansoni methyl-cpg binding protein mbd 0.0019 0.0043 0.0043
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0084 0.1493 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0024 0.0156 0.0147
Schistosoma mansoni inositol monophosphatase 0.0041 0.0535 0.0535
Loa Loa (eye worm) jmjC domain-containing protein 0.0067 0.1124 0.1115
Schistosoma mansoni lamin 0.0024 0.0156 0.0156
Echinococcus granulosus lamin 0.0024 0.0156 0.0147
Echinococcus granulosus neuropeptide s receptor 0.0411 0.8792 0.8791
Brugia malayi hypothetical protein 0.0079 0.1375 0.1367
Brugia malayi Carboxylesterase family protein 0.0465 1 1
Echinococcus multilocularis lamin 0.0024 0.0156 0.0147
Schistosoma mansoni neuroligin 3 (S09 family) 0.0079 0.1375 0.1375
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0066 0.1098 0.109
Echinococcus multilocularis inositol monophosphatase 1 0.0041 0.0535 0.0526
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0079 0.1375 1
Toxoplasma gondii exonuclease III APE 0.004 0.0503 0.3327
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0066 0.1098 0.109
Loa Loa (eye worm) hypothetical protein 0.0084 0.1493 0.1485
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0084 0.1493 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0029 0.0269 0.0259
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0055 0.0849 0.4744
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0535 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.004 0.0503 0.3327
Schistosoma mansoni zinc finger protein 0.0022 0.0106 0.0106
Brugia malayi Inositol-1 0.0041 0.0535 0.0526
Echinococcus granulosus para nitrobenzyl esterase 0.0079 0.1375 0.1367
Echinococcus granulosus BC026374 protein S09 family 0.0079 0.1375 0.1367
Schistosoma mansoni jumonji domain containing protein 0.0065 0.1076 0.1076
Onchocerca volvulus 0.0079 0.1375 1
Echinococcus granulosus neuropeptide receptor A26 0.0411 0.8792 0.8791
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.004 0.0503 0.9402
Loa Loa (eye worm) hypothetical protein 0.0079 0.1375 0.1367
Trichomonas vaginalis spcc417.12 protein, putative 0.0079 0.1375 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.004 0.051 0.0501
Echinococcus granulosus carboxylesterase 5A 0.0465 1 1
Brugia malayi MH2 domain containing protein 0.0128 0.2479 0.2472
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.004 0.0503 0.0681
Schistosoma mansoni peptidase Clp (S14 family) 0.0084 0.1493 0.1493
Loa Loa (eye worm) hypothetical protein 0.0465 1 1
Echinococcus granulosus lamin dm0 0.0024 0.0156 0.0147
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0084 0.1493 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0084 0.1493 0.5
Schistosoma mansoni hypothetical protein 0.0023 0.0132 0.0132
Loa Loa (eye worm) carboxylesterase 0.0079 0.1375 0.1367
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.004 0.0503 0.3327
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0079 0.1375 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0571 0.0562
Echinococcus granulosus inositol monophosphatase 1 0.0041 0.0535 0.0526
Echinococcus multilocularis neuropeptide receptor A26 0.0411 0.8792 0.8791
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0019 0.0043 0.0043
Loa Loa (eye worm) PHD-finger family protein 0.0023 0.0132 0.0123
Schistosoma mansoni BC026374 protein (S09 family) 0.0079 0.1375 0.1375
Brugia malayi jmjC domain containing protein 0.0067 0.1124 0.1115
Brugia malayi hypothetical protein 0.0029 0.0269 0.0259
Echinococcus multilocularis neuroligin 0.0079 0.1375 0.1367
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.004 0.0503 0.0494
Echinococcus granulosus histone lysine methyltransferase setb 0.0019 0.0043 0.0034
Brugia malayi Probable ClpP-like protease 0.0084 0.1493 0.1485
Brugia malayi Cytochrome P450 family protein 0.0029 0.0263 0.0254
Loa Loa (eye worm) hypothetical protein 0.0024 0.0147 0.0137
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0079 0.1375 0.1367
Brugia malayi Bromodomain containing protein 0.0042 0.0569 0.056
Loa Loa (eye worm) hypothetical protein 0.0079 0.1375 0.1367
Loa Loa (eye worm) carboxylesterase 0.0465 1 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.004 0.0503 0.9402
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0029 0.0269 0.0259
Schistosoma mansoni jumonji domain containing protein 0.0017 0.001 0.001
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0019 0.0043 0.0034
Echinococcus multilocularis carboxylesterase 5A 0.0465 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 144100 nM Inhibition of AChE ChEMBL. 20053484

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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