Detailed information for compound 911092

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 458.388 | Formula: C24H28BrNO3
  • H donors: 1 H acceptors: 2 LogP: 4.96 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1=C(C)N=C2C(=C(O)CC(C2)(C)C)C1c1ccccc1Br)OC1CCCC1
  • InChi: 1S/C24H28BrNO3/c1-14-20(23(28)29-15-8-4-5-9-15)21(16-10-6-7-11-17(16)25)22-18(26-14)12-24(2,3)13-19(22)27/h6-7,10-11,15,21,27H,4-5,8-9,12-13H2,1-3H3
  • InChiKey: QOEPSDFHOQOAHB-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
Mycobacterium tuberculosis 6-phosphofructokinase PfkB (phosphohexokinase) (phosphofructokinase) 0.0023 0.0092 0.0203
Schistosoma mansoni ribokinase 0.0023 0.0092 0.0147
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0028 0.0297 0.0476
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0151 0.4593 0.7359
Echinococcus multilocularis 0.0028 0.0297 0.0476
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0028 0.0297 0.0656
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0028 0.0297 0.0656
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0305 1 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0348 0.0558
Loa Loa (eye worm) transcription factor SMAD2 0.0132 0.3933 0.6302
Leishmania major ribokinase, putative 0.0023 0.0092 0.0147
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0653 0.1047
Schistosoma mansoni tar DNA-binding protein 0.0137 0.4102 0.6573
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0305 1 1
Plasmodium vivax rap guanine nucleotide exchange factor, putative 0.002 0 0.5
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0305 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0137 0.4102 0.6573
Schistosoma mansoni voltage-gated potassium channel 0.0044 0.0834 0.1337
Echinococcus granulosus inositol monophosphatase 1 0.0038 0.0653 0.1047
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0653 0.1047
Echinococcus multilocularis cyclic nucleotide gated cation channel alpha 3 0.003 0.0348 0.0558
Loa Loa (eye worm) hypothetical protein 0.0044 0.0834 0.1337
Echinococcus multilocularis tar DNA binding protein 0.0137 0.4102 0.6573
Echinococcus granulosus potassium:sodium hyperpolarization activated 0.003 0.0348 0.0558
Echinococcus multilocularis potassium:sodium hyperpolarization activated 0.003 0.0348 0.0558
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0038 0.0653 0.1443
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0028 0.0297 0.0656
Schistosoma mansoni voltage-gated potassium channel 0.0024 0.0135 0.0217
Loa Loa (eye worm) cytochrome P450 family protein 0.0055 0.1229 0.1969
Brugia malayi Cytochrome P450 family protein 0.0055 0.1229 0.1969
Loa Loa (eye worm) hypothetical protein 0.0023 0.0092 0.0147
Trichomonas vaginalis inositol monophosphatase, putative 0.0038 0.0653 0.0653
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0028 0.0297 0.0656
Loa Loa (eye worm) cytochrome P450 0.0028 0.0297 0.0476
Brugia malayi RNA binding protein 0.0137 0.4102 0.6573
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0141 0.4245 0.4245
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.003 0.0348 0.0558
Echinococcus granulosus hyperpolarization activated cyclic 0.003 0.0348 0.0558
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0028 0.0297 0.0656
Schistosoma mansoni cytochrome P450 0.0028 0.0297 0.0476
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0653 0.1047
Brugia malayi Cytochrome P450 family protein 0.0047 0.0953 0.1526
Echinococcus granulosus cyclic nucleotide gated cation channel 0.003 0.0348 0.0558
Plasmodium vivax CAMP-dependent protein kinase regulatory subunit, putative 0.002 0 0.5
Echinococcus multilocularis pseudouridine metabolizing bifunctional protein 0.0023 0.0092 0.0147
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0028 0.0297 0.0656
Echinococcus multilocularis hyperpolarization activated cyclic 0.003 0.0348 0.0558
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0038 0.0653 0.0653
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0028 0.0297 0.0656
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0028 0.0297 0.0656
Leishmania major tagatose-6-phosphate kinase-like protein 0.0023 0.0092 0.0147
Leishmania major cytochrome p450-like protein 0.0028 0.0297 0.0476
Trypanosoma cruzi adenosine kinase, putative 0.0198 0.6241 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0038 0.0653 0.0566
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0034 0.0512 0.113
Trypanosoma cruzi ribokinase, putative 0.0023 0.0092 0.0147
Brugia malayi Cytochrome P450 family protein 0.0028 0.0297 0.0476
Onchocerca volvulus Ribokinase homolog 0.0023 0.0092 0.0169
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0028 0.0297 0.0656
Echinococcus multilocularis voltage gated potassium channel 0.0044 0.0834 0.1337
Loa Loa (eye worm) TAR-binding protein 0.0137 0.4102 0.6573
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0028 0.0297 0.0656
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.003 0.0348 0.0558
Toxoplasma gondii kinase, pfkB family protein 0.0198 0.6241 1
Mycobacterium tuberculosis Adenosine kinase 0.0023 0.0092 0.0203
Brugia malayi Ribokinase 0.0023 0.0092 0.0147
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0305 1 1
Leishmania major cytochrome p450-like protein 0.0055 0.1229 0.1969
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0028 0.0297 0.0476
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0028 0.0297 0.0476
Brugia malayi MH2 domain containing protein 0.0132 0.3933 0.6302
Trypanosoma cruzi adenosine kinase, putative 0.0023 0.0092 0.0147
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0034 0.0512 0.113
Loa Loa (eye worm) CYP4Cod1 0.0055 0.1229 0.1969
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0305 1 1
Loa Loa (eye worm) hypothetical protein 0.0198 0.6241 1
Chlamydia trachomatis cAMP-dependent protein kinase regulatory subunit 0.002 0 0.5
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0044 0.0834 0.1337
Trypanosoma cruzi cytochrome P450, putative 0.0055 0.1229 0.1969
Schistosoma mansoni tar DNA-binding protein 0.0137 0.4102 0.6573
Treponema pallidum fructose-bisphosphate aldolase 0.0305 1 1
Loa Loa (eye worm) inositol-1 0.0038 0.0653 0.1047
Mycobacterium tuberculosis Ribokinase RbsK 0.0023 0.0092 0.0203
Schistosoma mansoni voltage-gated potassium channel 0.003 0.0348 0.0558
Echinococcus multilocularis inositol monophosphatase 1 0.0038 0.0653 0.1047
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0028 0.0297 0.0656
Echinococcus multilocularis adenosine kinase 0.0198 0.6241 1
Brugia malayi cytochrome P450 0.0028 0.0297 0.0476
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0028 0.0297 0.0656
Toxoplasma gondii kinase, pfkB family protein 0.0023 0.0092 0.0147
Leishmania major adenosine kinase, putative 0.0198 0.6241 1
Loa Loa (eye worm) hypothetical protein 0.0131 0.3894 0.624
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0028 0.0297 0.0476
Mycobacterium ulcerans fructokinase, PfkB 0.0023 0.0092 0.0203
Schistosoma mansoni tar DNA-binding protein 0.0137 0.4102 0.6573
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0028 0.0297 0.0656
Plasmodium falciparum cAMP-dependent protein kinase regulatory subunit 0.002 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0028 0.0297 0.0656
Onchocerca volvulus 0.0175 0.545 1
Schistosoma mansoni voltage-gated potassium channel 0.0165 0.5079 0.8138
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0028 0.0297 0.0656
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.0028 0.0297 0.0656
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0028 0.0297 0.0656
Echinococcus granulosus voltage gated potassium channel 0.0044 0.0834 0.1337
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0055 0.1229 0.2715
Loa Loa (eye worm) cytochrome P450 family protein 0.0047 0.0953 0.1526
Mycobacterium ulcerans carbohydrate kinase CbhK 0.0023 0.0092 0.0203
Echinococcus granulosus cyclic nucleotide gated cation channel alpha 3 0.003 0.0348 0.0558
Toxoplasma gondii cytochrome p450 superfamily protein 0.0028 0.0297 0.0476
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0028 0.0297 0.0656
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0028 0.0297 0.0656
Trichomonas vaginalis ribokinase, putative 0.0023 0.0092 0.0092
Echinococcus granulosus hyperpolarization activated cyclic 0.003 0.0348 0.0558
Schistosoma mansoni 60S ribosomal protein L21 0.0024 0.0135 0.0217
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0141 0.4245 0.4245
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0038 0.0653 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0044 0.0834 0.1337
Mycobacterium leprae Probable adenosine kinase adk 0.0023 0.0092 0.0203
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0151 0.4593 0.7359
Onchocerca volvulus 0.0023 0.0092 0.0169
Echinococcus multilocularis hyperpolarization activated cyclic 0.003 0.0348 0.0558
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0305 1 1
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0028 0.0297 0.0656
Leishmania major adenosine kinase-like protein 0.0023 0.0092 0.0147
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0028 0.0297 0.0656
Echinococcus granulosus tar DNA binding protein 0.0137 0.4102 0.6573
Brugia malayi Adenosine kinase-like 0.0198 0.6241 1
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0028 0.0297 0.0656
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0028 0.0297 0.0656
Leishmania major putative PfkB family sugar kinase 0.0023 0.0092 0.0147
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.003 0.0348 0.0558
Loa Loa (eye worm) RNA binding protein 0.0137 0.4102 0.6573
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.003 0.0348 0.0558
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0028 0.0297 0.0656
Plasmodium falciparum cGMP-dependent protein kinase 0.002 0 0.5
Onchocerca volvulus Putative pyridoxal kinase 0.0023 0.0092 0.0169
Schistosoma mansoni tar DNA-binding protein 0.0137 0.4102 0.6573
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.0028 0.0297 0.0656
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0149 0.4528 1
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0028 0.0297 0.0656
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.003 0.0348 0.0558
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0028 0.0297 0.0656
Trichomonas vaginalis ribokinase, putative 0.0023 0.0092 0.0092
Trypanosoma brucei adenosine kinase, putative 0.0198 0.6241 1
Echinococcus granulosus ribokinase 0.0023 0.0092 0.0147
Echinococcus granulosus pseudouridine metabolizing bifunctional protein 0.0023 0.0092 0.0147
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0028 0.0297 0.0656
Mycobacterium leprae Conserved hypothetical protein 0.0028 0.0297 0.0656
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0149 0.4528 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.003 0.0348 0.0348
Brugia malayi Cyclic-nucleotide gated cation channel 0.003 0.0348 0.0558
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.003 0.0348 0.0348
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0028 0.0297 0.0656
Loa Loa (eye worm) hypothetical protein 0.0023 0.0092 0.0147
Trypanosoma cruzi adenosine kinase, putative 0.0198 0.6241 1
Mycobacterium leprae putative cytochrome p450 0.0028 0.0297 0.0656
Brugia malayi Cytochrome P450 family protein 0.0055 0.1229 0.1969
Brugia malayi hypothetical protein 0.0023 0.0092 0.0147
Loa Loa (eye worm) MH2 domain-containing protein 0.0132 0.3933 0.6302
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.0028 0.0297 0.0656
Giardia lamblia Ribokinase 0.0023 0.0092 0.0092
Schistosoma mansoni inositol monophosphatase 0.0038 0.0653 0.1047
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0305 1 1
Brugia malayi Inositol-1 0.0038 0.0653 0.1047
Trichomonas vaginalis conserved hypothetical protein 0.0023 0.0092 0.0092
Schistosoma mansoni voltage-gated potassium channel 0.0165 0.5079 0.8138
Schistosoma mansoni hypothetical protein 0.0028 0.0297 0.0476
Schistosoma mansoni adenosine kinase 0.0198 0.6241 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0305 1 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0151 0.4593 0.7359
Trichomonas vaginalis ribokinase, putative 0.0023 0.0092 0.0092
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0038 0.0653 0.0653
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0028 0.0297 0.0476
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.003 0.0348 0.0558
Trypanosoma brucei cytochrome P450, putative 0.0055 0.1229 0.1969
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.003 0.0348 0.0558
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.003 0.0348 0.0558
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0305 1 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0233 0.0374
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0028 0.0297 0.0656
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0044 0.0834 0.1337
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0028 0.0297 0.0656
Leishmania major adenosine kinase-like protein 0.0023 0.0092 0.0147
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0044 0.0834 0.1337
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0028 0.0297 0.0656
Schistosoma mansoni tar DNA-binding protein 0.0137 0.4102 0.6573
Echinococcus multilocularis ribokinase 0.0023 0.0092 0.0147
Leishmania major tagatose-6-phosphate kinase-like protein 0.0023 0.0092 0.0147
Echinococcus granulosus cytochrome P450 2K1 0.0028 0.0297 0.0476
Schistosoma mansoni adenosine kinase 0.0198 0.6241 1
Trypanosoma brucei ribokinase, putative 0.0023 0.0092 0.0147
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0028 0.0297 0.0656
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0038 0.0653 0.1047
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0653 0.1047
Trypanosoma cruzi cytochrome P450, putative 0.0055 0.1229 0.1969
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0028 0.0297 0.0656
Loa Loa (eye worm) cytochrome P450 family protein 0.0055 0.1229 0.1969
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0028 0.0297 0.0656
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0028 0.0297 0.0656
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0028 0.0297 0.0656
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0028 0.0297 0.0656
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0151 0.4593 0.7359
Trypanosoma cruzi adenosine kinase, putative 0.0023 0.0092 0.0147
Echinococcus granulosus cyclic nucleotide gated cation channel 0.003 0.0348 0.0558
Leishmania major cytochrome p450-like protein 0.0028 0.0297 0.0476
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0149 0.4528 1
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0028 0.0297 0.0656
Brugia malayi RNA recognition motif domain containing protein 0.0137 0.4102 0.6573
Echinococcus granulosus adenosine kinase 0.0198 0.6241 1
Trypanosoma brucei ribokinase, putative 0.0023 0.0092 0.0147
Brugia malayi TAR-binding protein 0.0137 0.4102 0.6573
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0305 1 1
Trypanosoma brucei adenosine kinase, putative 0.0198 0.6241 1
Schistosoma mansoni inositol monophosphatase 0.0038 0.0653 0.1047

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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