Detailed information for compound 686446

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 449.295 | Formula: C20H21BrN2O5
  • H donors: 1 H acceptors: 1 LogP: 3.47 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OC)N1C(=O)NC2CC1(C)Oc1c2cc(cc1OC)Br
  • InChi: 1S/C20H21BrN2O5/c1-20-10-14(13-7-11(21)8-17(27-4)18(13)28-20)22-19(24)23(20)12-5-6-15(25-2)16(9-12)26-3/h5-9,14H,10H2,1-4H3,(H,22,24)
  • InChiKey: IYQAYKKXWQWDHJ-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
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0324 0.3265 1
Brugia malayi beta-lactamase 0.0039 0.0158 0.0632
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0289 0.0723
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0289 0.0723
Loa Loa (eye worm) hypothetical protein 0.0039 0.0158 0.06
Leishmania major glucose-6-phosphate 1-dehydrogenase, putative 0.0103 0.0863 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0289 0.1074
Loa Loa (eye worm) hypothetical protein 0.0041 0.0187 0.0716
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0324 0.3265 1
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.0034 0.011 0.1187
Loa Loa (eye worm) hypothetical protein 0.0039 0.0158 0.06
Loa Loa (eye worm) hypothetical protein 0.0068 0.0484 0.1904
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0324 0.3265 1
Echinococcus multilocularis geminin 0.0182 0.172 0.6716
Echinococcus granulosus survival motor neuron protein 1 0.0254 0.2505 1
Brugia malayi Bromodomain containing protein 0.0073 0.0529 0.2112
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.0289 0.1154
Onchocerca volvulus 0.0052 0.0302 1
Brugia malayi beta-lactamase family protein 0.0039 0.0158 0.0632
Mycobacterium tuberculosis Conserved protein 0.0039 0.0158 0.0031
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.0103 0.0863 0.0716
Loa Loa (eye worm) hypothetical protein 0.0254 0.2505 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0039 0.0158 0.0031
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0158 0.146 0.135
Schistosoma mansoni glucose-6-phosphate 1-dehydrogenase 0.0103 0.0863 0.465
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0247 0.243 0.2332
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.0289 0.1124
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase 0.0941 1 1
Echinococcus multilocularis glucose 6 phosphate 1 dehydrogenase 0.0103 0.0863 0.3124
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0112 0.0963 0.2589
Loa Loa (eye worm) hypothetical protein 0.0039 0.0158 0.06
Leishmania major hypothetical protein, conserved 0.0039 0.0158 0.1755
Mycobacterium tuberculosis Conserved protein 0.0039 0.0158 0.0031
Schistosoma mansoni survival motor neuron protein 0.0052 0.0302 0.1151
Mycobacterium tuberculosis Probable lipase LipD 0.0039 0.0158 0.0031
Trypanosoma brucei glucose-6-phosphate 1-dehydrogenase 0.0103 0.0863 1
Echinococcus granulosus geminin 0.0182 0.172 0.6716
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0324 0.3265 1
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0158 0.1755
Loa Loa (eye worm) beta-lactamase 0.0039 0.0158 0.06
Mycobacterium tuberculosis Probable esterase LipL 0.0039 0.0158 0.0031
Mycobacterium tuberculosis Conserved protein 0.0039 0.0158 0.0031
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0112 0.0963 1
Trichomonas vaginalis 6-phosphogluconolactonase, putative 0.0112 0.0963 0.2589
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0289 0.1074
Mycobacterium tuberculosis Probable lipase LipE 0.0039 0.0158 0.0031
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0117 0.0002
Giardia lamblia Fructose-bisphosphate aldolase 0.0324 0.3265 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0158 0.06
Plasmodium vivax hypothetical protein, conserved 0.0039 0.0158 0.015
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0039 0.0158 0.0031
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative 0.0941 1 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0052 0.0302 0.1204
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0324 0.3265 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0289 0.0723
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein 0.0941 1 1
Treponema pallidum fructose-bisphosphate aldolase 0.0324 0.3265 0.2629
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0158 0.146 0.1323
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0117 0.0002
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0324 0.3265 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0324 0.3265 1
Schistosoma mansoni bromodomain containing protein 0.0061 0.0405 0.1798
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0289 0.0723
Chlamydia trachomatis glucose-6-phosphate 1-dehydrogenase 0.0103 0.0863 0.5
Loa Loa (eye worm) hypothetical protein 0.0037 0.0142 0.0535
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0158 0.0259
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic 0.0941 1 1
Brugia malayi glucose-6-phosphate dehydrogenase 0.0103 0.0863 0.3444
Echinococcus granulosus glucose 6 phosphate 1 dehydrogenase 0.0103 0.0863 0.3124
Toxoplasma gondii ABC1 family protein 0.0039 0.0158 0.157
Plasmodium falciparum glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 0.0112 0.0963 0.0955
Schistosoma mansoni hypothetical protein 0.0182 0.172 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0039 0.0158 0.0176
Treponema pallidum hypothetical protein 0.0941 1 1
Trypanosoma cruzi Glucose-6-phosphate dehydrogenase, putative 0.0033 0.0099 0.1061
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.0103 0.0863 1
Mycobacterium tuberculosis Probable hydrolase 0.0039 0.0158 0.0031
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0289 0.1074
Trypanosoma brucei hypothetical protein, conserved 0.0039 0.0158 0.1755
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0039 0.0158 0.0632
Plasmodium vivax glucose-6-phosphate 1-dehydrogenase, putative 0.0112 0.0963 0.0955
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0039 0.0158 0.0031
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0067 0.0472 0.4858
Brugia malayi hypothetical protein 0.0254 0.2505 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0158 0.06
Brugia malayi beta-lactamase family protein 0.0039 0.0158 0.0632
Loa Loa (eye worm) glucose-6-phosphate dehydrogenase 0.0103 0.0863 0.3421
Echinococcus multilocularis beta LACTamase domain containing family member 0.0039 0.0158 0.0176
Echinococcus multilocularis survival motor neuron protein 1 0.0254 0.2505 1
Brugia malayi hypothetical protein 0.0035 0.0117 0.0467
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0158 0.0259
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0324 0.3265 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0158 0.146 0.1323
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0158 0.1755
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0058 0.0367 0.1051
Loa Loa (eye worm) hypothetical protein 0.0039 0.0158 0.06
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0324 0.3265 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0058 0.0367 0.1051
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0324 0.3265 1
Brugia malayi Bromodomain containing protein 0.0037 0.0141 0.0564
Schistosoma mansoni hypothetical protein 0.0182 0.172 1
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.0067 0.0472 0.0319
Schistosoma mansoni hypothetical protein 0.0052 0.0302 0.1151
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0039 0.0158 0.06
Loa Loa (eye worm) hypothetical protein 0.0039 0.0167 0.0635
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0112 0.0963 0.2589
Brugia malayi hypothetical protein 0.0025 0.0008 0.0034

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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