Detailed information for compound 77115

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 559.379 | Formula: C27H33Br2N3
  • H donors: 1 H acceptors: 0 LogP: 7.93 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: C[n+]1c(cc(c2c1cccc2)NCCCC[N+](C)(C)C)c1ccc2c(c1)cccc2.[Br-].[Br-]
  • InChi: 1S/C27H32N3.2BrH/c1-29-26-14-8-7-13-24(26)25(28-17-9-10-18-30(2,3)4)20-27(29)23-16-15-21-11-5-6-12-22(21)19-23;;/h5-8,11-16,19-20H,9-10,17-18H2,1-4H3;2*1H/q+1;;/p-1
  • InChiKey: MBEREIOVDDZASF-UHFFFAOYSA-M  

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
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.0065 0.1397 0.3265
Loa Loa (eye worm) hypothetical protein 0.0036 0.065 0.151
Giardia lamblia Glucose-6-phosphate 1-dehydrogenase 0.0108 0.2519 1
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.2091 0.8243
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0093 0.2117 0.2117
Mycobacterium ulcerans acyl-CoA synthetase 0.0048 0.0966 0.2195
Echinococcus multilocularis cpg binding protein 0.0029 0.0479 0.0479
Mycobacterium tuberculosis Conserved hypothetical protein 0.017 0.4107 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0048 0.0966 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0.0189 0.0133
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0034 0.0599 0.1392
Plasmodium falciparum glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 0.0108 0.2519 1
Schistosoma mansoni glucose-6-phosphate 1-dehydrogenase 0.0099 0.229 0.229
Treponema pallidum glucose-6-phosphate 1-dehydrogenase 0.0099 0.229 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0.0189 0.0133
Brugia malayi CXXC zinc finger family protein 0.0028 0.0438 0.0945
Loa Loa (eye worm) hypothetical protein 0.0159 0.3839 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0644 0.0644
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.0014 0.0083 0.0125
Brugia malayi serine/threonine-protein kinase plk-2 0.0092 0.2091 0.5346
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0189 0.0434
Loa Loa (eye worm) hypothetical protein 0.0048 0.0966 0.2352
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0189 0.0189
Schistosoma mansoni cpg binding protein 0.0028 0.0438 0.0438
Mycobacterium ulcerans acyl-CoA synthetase 0.0048 0.0966 0.2195
Trichomonas vaginalis CAMK family protein kinase 0.0045 0.0891 0.3319
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0152 0.3661 0.449
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0048 0.0966 0.2195
Echinococcus granulosus glucose 6 phosphate 1 dehydrogenase 0.0099 0.229 0.229
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0.0189 0.0526
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0034 0.0599 0.1392
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.2091 0.8243
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0014 0.0083 0.0125
Brugia malayi jmjC domain containing protein 0.0036 0.0644 0.1494
Echinococcus multilocularis peregrin 0.0028 0.0449 0.0449
Loa Loa (eye worm) hypothetical protein 0.0036 0.065 0.151
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.2091 0.8243
Brugia malayi Bromodomain containing protein 0.0028 0.0449 0.0974
Mycobacterium ulcerans acyl-CoA synthetase 0.0048 0.0966 0.2195
Brugia malayi AMP-binding enzyme family protein 0.0048 0.0966 0.2352
Trypanosoma brucei PAB1-binding protein , putative 0.0024 0.035 0.0335
Toxoplasma gondii PHD-finger domain-containing protein 0.0028 0.0449 0.1502
Leishmania major mitochondrial DNA polymerase beta 0.0322 0.8052 1
Brugia malayi Muscleblind-like protein 0.0159 0.3839 1
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0028 0.0449 0.0449
Plasmodium vivax hypothetical protein, conserved 0.0028 0.0449 0.1502
Loa Loa (eye worm) hypothetical protein 0.0036 0.065 0.151
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0092 0.2091 0.2091
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0065 0.1397 0.5394
Entamoeba histolytica serine/threonine protein kinase, putative 0.0092 0.2091 1
Brugia malayi F/Y-rich N-terminus family protein 0.0018 0.0176 0.0248
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0045 0.0888 0.101
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.0014 0.0083 0.0125
Plasmodium vivax glucose-6-phosphate 1-dehydrogenase, putative 0.0108 0.2519 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0045 0.0888 0.101
Echinococcus multilocularis lysine specific demethylase 5A 0.0034 0.0603 0.0603
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0108 0.2519 1
Echinococcus multilocularis jumonji domain containing protein 0.0039 0.0736 0.0736
Loa Loa (eye worm) jmjC domain-containing protein 0.0058 0.1229 0.3052
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0048 0.0966 0.2293
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.035 0.0335
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0048 0.0966 0.2195
Loa Loa (eye worm) PHD-finger family protein 0.0028 0.0449 0.0974
Mycobacterium tuberculosis Probable glucose-6-phosphate 1-dehydrogenase Zwf2 (G6PD) 0.0034 0.0609 0.1415
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.2091 0.8243
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0093 0.2117 0.2117
Brugia malayi AMP-binding enzyme family protein 0.0048 0.0966 0.2352
Giardia lamblia Kinase, PLK 0.0092 0.2091 0.8163
Toxoplasma gondii histone lysine methyltransferase SET1 0.0053 0.1084 0.4109
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0189 0.0434
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.2091 0.8243
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0059 0.1247 0.1247
Trypanosoma cruzi polo-like protein kinase, putative 0.0092 0.2091 0.252
Plasmodium falciparum phd finger protein, putative 0.0028 0.0449 0.1502
Leishmania major glucose-6-phosphate 1-dehydrogenase, putative 0.0099 0.229 0.2769
Echinococcus granulosus PHD finger protein rhinoceros 0.0028 0.0449 0.0449
Schistosoma mansoni hypothetical protein 0.0164 0.3976 0.3976
Schistosoma mansoni acetyl-CoA synthetase 0.0014 0.0083 0.0083
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0045 0.0888 0.101
Echinococcus multilocularis PHD finger protein rhinoceros 0.0028 0.0449 0.0449
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0189 0.0434
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0108 0.2519 1
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.0033 0.0569 0.061
Entamoeba histolytica acyl-CoA synthetase, putative 0.0048 0.0966 0.4399
Brugia malayi glucose-6-phosphate dehydrogenase 0.0099 0.229 0.5875
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0189 0.5
Entamoeba histolytica acyl-coA synthetase, putative 0.0048 0.0966 0.4399
Mycobacterium tuberculosis Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0014 0.0083 0.0125
Loa Loa (eye worm) glucose-6-phosphate dehydrogenase 0.0099 0.229 0.5875
Toxoplasma gondii LsmAD domain-containing protein 0.0024 0.035 0.1094
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0014 0.0083 0.0125
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.035 0.0335
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0014 0.0083 0.0125
Mycobacterium ulcerans hypothetical protein 0.017 0.4107 1
Brugia malayi hypothetical protein 0.0016 0.0125 0.0112
Leishmania major 4-coumarate:coa ligase-like protein 0.0048 0.0966 0.1108
Loa Loa (eye worm) hypothetical protein 0.0048 0.0966 0.2352
Plasmodium vivax ataxin-2 like protein, putative 0.0024 0.035 0.1094
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0322 0.8052 1
Trichomonas vaginalis CAMK family protein kinase 0.0045 0.0891 0.3319
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.0189 0.0263
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0.0189 0.0133
Onchocerca volvulus Alhambra homolog 0.0028 0.0449 0.1822
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0152 0.3661 0.449
Brugia malayi PHD-finger family protein 0.0028 0.0449 0.0974
Echinococcus granulosus jumonji domain containing protein 0.0039 0.0736 0.0736
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0048 0.0966 0.2293
Toxoplasma gondii PHD-finger domain-containing protein 0.0028 0.0449 0.1502
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0108 0.2519 1
Schistosoma mansoni ap endonuclease 0.0018 0.0189 0.0189
Echinococcus multilocularis dnaJ subfamily B 0.0397 1 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0092 0.2091 0.2091
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0048 0.0966 0.2195
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0036 0.065 0.1517
Echinococcus multilocularis acetyl coenzyme A synthetase, cytoplasmic 0.0014 0.0083 0.0083
Trichomonas vaginalis 6-phosphogluconolactonase, putative 0.0108 0.2519 1
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.0099 0.229 0.5484
Brugia malayi jmjC domain containing protein 0.0093 0.2117 0.5414
Giardia lamblia PHD finger protein 15 0.0028 0.0449 0.1116
Mycobacterium tuberculosis Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase) 0.0014 0.0083 0.0125
Schistosoma mansoni hypothetical protein 0.0164 0.3976 0.3976
Plasmodium vivax acyl-CoA synthetase, putative 0.0036 0.065 0.2329
Echinococcus granulosus peregrin 0.0028 0.0449 0.0449
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0.0189 0.0133
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0092 0.2091 0.252
Loa Loa (eye worm) hypothetical protein 0.0036 0.065 0.151
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0152 0.3661 0.449
Schistosoma mansoni cpg binding protein 0.0029 0.0479 0.0479
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.0014 0.0083 0.0125
Onchocerca volvulus Serine\/threonine kinase homolog 0.0092 0.2091 1
Schistosoma mansoni hypothetical protein 0.0028 0.0449 0.0449
Schistosoma mansoni cpg binding protein 0.0029 0.0479 0.0479
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.0014 0.0083 0.0125
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0189 0.0189
Schistosoma mansoni jumonji domain containing protein 0.0074 0.1623 0.1623
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0048 0.0966 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0048 0.0966 0.2195
Trypanosoma brucei glucose-6-phosphate 1-dehydrogenase 0.0099 0.229 0.2769
Echinococcus multilocularis muscleblind protein 0.0159 0.3839 0.3839
Echinococcus multilocularis geminin 0.0164 0.3976 0.3976
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0034 0.0599 0.1392
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0322 0.8052 1
Schistosoma mansoni serine/threonine protein kinase 0.0092 0.2091 0.2091
Mycobacterium ulcerans hypothetical protein 0.0048 0.0966 0.2195
Echinococcus granulosus cpg binding protein 0.0029 0.0479 0.0479
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0438 0.0945
Schistosoma mansoni hypothetical protein 0.0397 1 1
Toxoplasma gondii exonuclease III APE 0.0018 0.0189 0.0434
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0045 0.0888 0.101
Loa Loa (eye worm) jmjC domain-containing protein 0.0036 0.0644 0.1494
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0189 0.0281
Chlamydia trachomatis glucose-6-phosphate 1-dehydrogenase 0.0099 0.229 1
Schistosoma mansoni kinase 0.0047 0.0923 0.0923
Brugia malayi hypothetical protein 0.0024 0.035 0.071
Onchocerca volvulus 0.0028 0.0438 0.1768
Loa Loa (eye worm) hypothetical protein 0.0048 0.0966 0.2352
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0189 0.0434
Echinococcus multilocularis glucose 6 phosphate 1 dehydrogenase 0.0099 0.229 0.229
Trypanosoma brucei polo-like protein kinase 0.0092 0.2091 0.252
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0016 0.0135 0.0135
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.035 0.1094
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0092 0.2091 0.5346
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0034 0.0599 0.1392
Plasmodium falciparum acyl-CoA synthetase 0.0036 0.065 0.2329
Echinococcus granulosus muscleblind protein 0.0159 0.3839 0.3839
Onchocerca volvulus 0.0048 0.0966 0.4399
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.2091 0.8243
Echinococcus granulosus lysine specific demethylase 5A 0.0036 0.0644 0.0644
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.0189 0.0385
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0322 0.8052 1
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0189 0.0281
Echinococcus multilocularis muscleblind protein 1 0.0159 0.3839 0.3839
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0014 0.0083 0.0125
Loa Loa (eye worm) hypothetical protein 0.0049 0.0972 0.2368
Echinococcus granulosus geminin 0.0164 0.3976 0.3976
Trypanosoma cruzi Glucose-6-phosphate dehydrogenase, putative 0.0032 0.0544 0.0578
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase 0.0014 0.0083 0.0125
Loa Loa (eye worm) hypothetical protein 0.0024 0.035 0.071
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0055 0.1144 0.1332
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.2091 0.8243
Brugia malayi AMP-binding enzyme family protein 0.0048 0.0966 0.2352
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0644 0.0644
Toxoplasma gondii hypothetical protein 0.0052 0.106 0.4012
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.0099 0.229 0.2769
Entamoeba histolytica acyl-CoA synthetase, putative 0.0048 0.0966 0.4399
Loa Loa (eye worm) hypothetical protein 0.0036 0.065 0.151
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0036 0.065 0.141
Leishmania major 4-coumarate:coa ligase-like protein 0.0048 0.0966 0.1108
Echinococcus granulosus acetyl coenzyme A synthetase cytoplasmic 0.0014 0.0083 0.0083
Leishmania major hypothetical protein, conserved 0.0024 0.035 0.0335
Loa Loa (eye worm) hypothetical protein 0.0028 0.0449 0.0974
Leishmania major 4-coumarate:coa ligase-like protein 0.0048 0.0966 0.1108
Trypanosoma cruzi polo-like protein kinase, putative 0.0092 0.2091 0.252
Schistosoma mansoni ap endonuclease 0.0018 0.0189 0.0189
Loa Loa (eye worm) hypothetical protein 0.0159 0.3839 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.035 0.1094

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 7600 nM Concentration required for half-maximal inhibition of CpG-ODN effect on thymidine uptake by WEHI 231 murine B-cells in the presence of alpha-sIgM. ChEMBL. 10406648

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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