Detailed information for compound 2068530

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 313.19 | Formula: C13H17BrN2O2
  • H donors: 2 H acceptors: 1 LogP: 1.8 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NCc1ccc(cc1)Br)NCC1COCC1
  • InChi: 1S/C13H17BrN2O2/c14-12-3-1-10(2-4-12)7-15-13(17)16-8-11-5-6-18-9-11/h1-4,11H,5-9H2,(H2,15,16,17)
  • InChiKey: FRHGOGPBEYUNPK-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
Plasmodium vivax DNA polymerase zeta catalytic subunit, putative 0.002 0.0158 0.0332
Brugia malayi Carboxylesterase family protein 0.0048 0.0698 0.1321
Schistosoma mansoni DNA polymerase zeta catalytic subunit 0.002 0.0158 0.0074
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0025 0.0247 0.0436
Toxoplasma gondii DNA polymerase family B protein 0.002 0.0158 0.0196
Echinococcus granulosus ryanodine receptor 44f 0.0088 0.1459 0.4446
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.0025 0.0247 0.2938
Leishmania major inosine-5-monophosphate dehydrogenase 0.0025 0.0247 0.0116
Leishmania major DNA polymerase epsilon catalytic subunit, putative 0.002 0.0158 0.0026
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0129 0.2244 0.618
Loa Loa (eye worm) carboxylesterase 0.0048 0.0698 0.1895
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0252 0.4615 0.4542
Mycobacterium ulcerans hypothetical protein 0.0281 0.5161 1
Brugia malayi Carboxylesterase family protein 0.0048 0.0698 0.1321
Chlamydia trachomatis DNA polymerase I 0.0019 0.0133 0.5
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0533 1 1
Brugia malayi RNase H family protein 0.0039 0.0524 0.0914
Plasmodium falciparum DNA polymerase alpha catalytic subunit A 0.002 0.0167 0.4016
Echinococcus multilocularis DNA polymerase zeta catalytic subunit 0.002 0.0158 0.0085
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0197 0.3548 1
Echinococcus multilocularis DNA polymerase delta catalytic subunit 0.002 0.0158 0.0085
Leishmania major DNA polymerase delta catalytic subunit, putative 0.002 0.0158 0.0026
Loa Loa (eye worm) hypothetical protein 0.0113 0.1945 0.6075
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0075 0.1214 0.1096
Trypanosoma brucei DNA polymerase delta catalytic subunit, putative 0.002 0.0158 0.0026
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0252 0.4615 0.4542
Echinococcus granulosus DNA polymerase zeta catalytic subunit 0.002 0.0158 0.0085
Schistosoma mansoni DNA polymerase alpha catalytic subunit 0.0072 0.1158 0.3002
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0031 0.0379 0.631
Giardia lamblia Ribonuclease H 0.0039 0.0524 0.4642
Toxoplasma gondii IMP dehydrogenas 0.0025 0.0247 0.0889
Brugia malayi inosine-5'-monophosphate dehydrogenase family protein 0.0025 0.0247 0.0269
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0133 0.2334 0.2231
Schistosoma mansoni DNA polymerase delta catalytic subunit 0.002 0.0158 0.0074
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0025 0.0247 0.0116
Loa Loa (eye worm) hypothetical protein 0.0129 0.2244 0.7077
Trypanosoma cruzi DNA polymerase epsilon catalytic subunit, putative 0.002 0.0158 0.0026
Loa Loa (eye worm) acetylcholinesterase 1 0.0048 0.0698 0.1895
Loa Loa (eye worm) hypothetical protein 0.0151 0.2674 0.8518
Trichomonas vaginalis mannosyltransferase 1, putative 0.0025 0.0251 0.3035
Trypanosoma brucei ingi protein (ORF1) 0.0042 0.0587 0.0461
Onchocerca volvulus 0.0025 0.0251 0.0615
Brugia malayi DNA polymerase family B, exonuclease domain containing protein 0.002 0.0158 0.0059
Trypanosoma brucei ingi protein (ORF1) 0.0042 0.0587 0.0461
Brugia malayi DNA polymerase family B containing protein 0.002 0.0158 0.0059
Trypanosoma brucei RNA helicase, putative 0.0146 0.2579 0.248
Trichomonas vaginalis DNA polymerase delta catalytic subunit, putative 0.002 0.0158 0.0649
Echinococcus multilocularis ribonuclease H1 0.0039 0.0524 0.1311
Schistosoma mansoni phosphoglucomutase 0.0039 0.0524 0.1145
Echinococcus multilocularis DNA polymerase alpha catalytic subunit 0.0072 0.1158 0.3437
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.002 0.0158 0.0649
Echinococcus multilocularis ryanodine receptor 44f 0.0113 0.1945 0.6075
Echinococcus granulosus ryanodine receptor 44f 0.0113 0.1945 0.6075
Schistosoma mansoni phosphoglucomutase 0.0039 0.0524 0.1145
Schistosoma mansoni stromal cell-derived factor 2 precursor-like protein 0.0025 0.0251 0.0348
Mycobacterium leprae PROBABLE DNA POLYMERASE I POLA 0.0019 0.0133 0.5356
Brugia malayi Ryanodine Receptor TM 4-6 family protein 0.0158 0.2809 0.6253
Treponema pallidum ribonuclease H (rnhA) 0.0039 0.0524 1
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0025 0.0247 0.0116
Plasmodium vivax DNA polymerase delta catalytic subunit, putative 0.002 0.0158 0.0332
Schistosoma mansoni hypothetical protein 0.0146 0.2579 0.7164
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0075 0.1214 0.1096
Loa Loa (eye worm) DNA-directed DNA polymerase III 0.002 0.0158 0.0085
Trypanosoma brucei DNA polymerase alpha catalytic subunit 0.0031 0.0379 0.025
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.0013 0.0024 0.0954
Trichomonas vaginalis ribonuclease H1, putative 0.0039 0.0524 1
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.0023 0.0219 1
Echinococcus granulosus DNA polymerase alpha catalytic subunit 0.0072 0.1158 0.3437
Entamoeba histolytica DNA polymerase alpha catalytic subunit, putative 0.002 0.0167 0.294
Brugia malayi RNase H family protein 0.0039 0.0524 0.0914
Toxoplasma gondii DNA polymerase (pol2) superfamily protein 0.0058 0.0897 0.5913
Entamoeba histolytica MIR domain protein 0.0025 0.0251 1
Echinococcus granulosus DNA polymerase delta catalytic subunit 0.002 0.0158 0.0085
Loa Loa (eye worm) hypothetical protein 0.0099 0.1675 0.5172
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.0025 0.0247 0.0385
Brugia malayi DNA polymerase delta catalytic subunit 0.002 0.0158 0.0059
Loa Loa (eye worm) hypothetical protein 0.0048 0.0698 0.1895
Schistosoma mansoni ryanodine receptor related 0.0158 0.2809 0.7835
Brugia malayi cation channel family protein 0.0242 0.4412 1
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0033 0.0407 0.0919
Loa Loa (eye worm) hypothetical protein 0.0048 0.0698 0.1895
Brugia malayi Variant SH3 domain containing protein 0.0033 0.0407 0.0641
Plasmodium vivax DNA polymerase epsilon, catalytic subunit a, putative 0.002 0.0158 0.0332
Loa Loa (eye worm) hypothetical protein 0.0174 0.3116 1
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.0025 0.0247 0.0116
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0048 0.0698 0.1655
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0023 0.0219 0.0425
Schistosoma mansoni DNA polymerase alpha catalytic subunit 0.0027 0.0294 0.0472
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0252 0.4615 0.4542
Echinococcus granulosus ribonuclease H1 0.0039 0.0524 0.1311
Giardia lamblia DNA polymerase alpha subunit A 0.0061 0.0946 1
Onchocerca volvulus Ribonuclease H1 homolog 0.0039 0.0524 0.2411
Echinococcus multilocularis acetylcholinesterase 0.0048 0.0698 0.1895
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0533 1 1
Trypanosoma cruzi ribonuclease H1, putative 0.0039 0.0524 0.0396
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0133 0.2334 0.2231
Plasmodium falciparum DNA polymerase delta catalytic subunit 0.002 0.0158 0.2918
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0075 0.1214 0.1096
Leishmania major ribonuclease H1, putative 0.0039 0.0524 0.0396
Loa Loa (eye worm) IMP dehydrogenase 1 0.0025 0.0247 0.0385
Schistosoma mansoni phosphoglucomutase 0.0039 0.0524 0.1145
Echinococcus granulosus stromal cell derived factor 2 0.0025 0.0251 0.0398
Trypanosoma brucei ribonuclease H1 0.0039 0.0524 0.0396
Brugia malayi RNase H family protein 0.0039 0.0524 0.0914
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0039 0.0524 1
Toxoplasma gondii hypothetical protein 0.0086 0.1425 1
Brugia malayi DNA polymerase I family protein 0.0174 0.3116 0.697
Echinococcus multilocularis carboxylesterase 5A 0.0048 0.0698 0.1895
Trypanosoma cruzi DNA polymerase epsilon catalytic subunit, putative 0.002 0.0158 0.0026
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0025 0.0247 0.0116
Toxoplasma gondii ribonuclease HI protein 0.0039 0.0524 0.3026
Loa Loa (eye worm) ryanodine receptor 0.0043 0.0595 0.155
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.0025 0.0247 1
Trypanosoma cruzi DNA polymerase delta catalytic subunit, putative 0.002 0.0158 0.0026
Trypanosoma brucei GMP reductase 0.0025 0.0247 0.0116
Trypanosoma brucei DNA polymerase zeta catalytic subunit, putative 0.002 0.0158 0.0026
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.0023 0.0219 0.1137
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.0025 0.0247 0.0336
Plasmodium vivax DNA polymerase alpha, putative 0.0058 0.0897 1
Schistosoma mansoni DNA polymerase gamma 0.0174 0.3116 0.8733
Trichomonas vaginalis DNA polymerase zeta catalytic subunit, putative 0.002 0.0158 0.0649
Echinococcus granulosus acetylcholinesterase 0.0048 0.0698 0.1895
Echinococcus granulosus acetylcholinesterase 0.0048 0.0698 0.1895
Mycobacterium tuberculosis Probable DNA polymerase I PolA 0.0019 0.0133 0.0212
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.0025 0.0247 0.0385
Trypanosoma cruzi GMP reductase 0.0025 0.0247 0.0116
Loa Loa (eye worm) hypothetical protein 0.0154 0.2729 0.8705
Schistosoma mansoni DNA polymerase epsilon catalytic subunit 0.002 0.0158 0.0074
Schistosoma mansoni ryanodine receptor 1 skeletal muscle 0.0043 0.0595 0.1354
Echinococcus granulosus DNA polymerase subunit gamma 0.0174 0.3116 1
Echinococcus multilocularis ryanodine receptor 44f 0.0088 0.1459 0.4446
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0533 1 1
Echinococcus granulosus carboxylesterase 5A 0.0048 0.0698 0.1895
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0075 0.1214 0.1096
Trichomonas vaginalis DNA polymerase II, putative 0.0031 0.0379 0.631
Trypanosoma cruzi ribonuclease H1, putative 0.0039 0.0524 0.0396
Mycobacterium tuberculosis Conserved hypothetical protein 0.0281 0.5161 1
Brugia malayi MIR domain containing protein 0.0025 0.0251 0.0277
Leishmania major hypothetical protein, conserved 0.0091 0.1515 0.1401
Leishmania major guanosine monophosphate reductase 0.0025 0.0247 0.0116
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0042 0.0587 0.0461
Toxoplasma gondii DNA polymerase 0.002 0.0158 0.0196
Onchocerca volvulus DNA polymerase alpha catalytic subunit homolog 0.0099 0.1675 1
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.0025 0.0247 0.0479
Loa Loa (eye worm) MIR domain-containing protein 0.0025 0.0251 0.0398
Echinococcus multilocularis dna polymerase epsilon catalytic subunit a 0.002 0.0158 0.0085
Mycobacterium ulcerans DNA polymerase I 0.0019 0.0133 0.0257
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0091 0.1528 0.1414
Echinococcus multilocularis hypothetical protein 0.0174 0.3116 1
Echinococcus multilocularis acetylcholinesterase 0.0048 0.0698 0.1895
Entamoeba histolytica DNA polymerase delta catalytic subunit, putative 0.002 0.0158 0.2137
Brugia malayi DNA polymerase alpha catalytic subunit 0.0058 0.0897 0.1786
Trypanosoma brucei unspecified product 0.0042 0.0587 0.0461
Trypanosoma brucei hypothetical protein, conserved 0.0042 0.0587 0.0461
Echinococcus multilocularis stromal cell derived factor 2 0.0025 0.0251 0.0398
Trypanosoma brucei DNA polymerase epsilon catalytic subunit, putative 0.002 0.0158 0.0026
Echinococcus granulosus dna polymerase epsilon catalytic subunit a 0.002 0.0158 0.0085
Leishmania major DNA polymerase I alpha catalytic subunit, putative 0.0031 0.0379 0.025
Trypanosoma cruzi DNA polymerase I alpha catalytic subunit, putative 0.0031 0.0379 0.025
Trypanosoma cruzi GMP reductase 0.0025 0.0247 0.0116

Activities

No activities found for this compound.

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

No literature references available for this target.

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