Detailed information for compound 1539218

Basic information

Technical information
  • TDR Targets ID: 1539218
  • Name: IDI1_007292
  • MW: 362.221 | Formula: C16H16BrN3O2
  • H donors: 2 H acceptors: 2 LogP: 4 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC(c1nc2c([nH]1)cccc2)NC(=O)c1ccc(o1)Br
  • InChi: 1S/C16H16BrN3O2/c1-2-5-12(20-16(21)13-8-9-14(17)22-13)15-18-10-6-3-4-7-11(10)19-15/h3-4,6-9,12H,2,5H2,1H3,(H,18,19)(H,20,21)
  • InChiKey: DFTAXIZNTZXFKI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • Enamine_003649
  • STOCK3S-34674

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 leprae Probable lipase LipE 0.0059 0.0986 0.5
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0116 0.2584 0.3871
Mycobacterium leprae conserved hypothetical protein 0.0059 0.0986 0.5
Toxoplasma gondii hypothetical protein 0.0175 0.4254 1
Schistosoma mansoni jumonji domain containing protein 0.0063 0.1101 0.3309
Echinococcus multilocularis beta LACTamase domain containing family member 0.0059 0.0986 0.2963
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0059 0.0986 0.2963
Brugia malayi jmjC domain containing protein 0.0029 0.0145 0.0675
Trichomonas vaginalis penicillin-binding protein, putative 0.0059 0.0986 0.5
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0059 0.0986 0.4604
Loa Loa (eye worm) MH2 domain-containing protein 0.01 0.2141 0.5033
Echinococcus multilocularis lysine specific demethylase 5A 0.0029 0.0145 0.0435
Trypanosoma cruzi hypothetical protein, conserved 0.0059 0.0986 0.118
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0116 0.2584 0.3051
Schistosoma mansoni hypothetical protein 0.0142 0.3327 1
Loa Loa (eye worm) hypothetical protein 0.0059 0.0986 0.2317
Brugia malayi Calcitonin receptor-like protein seb-1 0.004 0.0454 0.212
Loa Loa (eye worm) beta-lactamase 0.0059 0.0986 0.2317
Trichomonas vaginalis penicillin-binding protein, putative 0.0059 0.0986 0.5
Loa Loa (eye worm) hypothetical protein 0.0175 0.4254 1
Onchocerca volvulus 0.0059 0.0986 1
Loa Loa (eye worm) hypothetical protein 0.0059 0.0986 0.2317
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.008 0.1564 0.47
Leishmania major mitochondrial DNA polymerase beta 0.0245 0.6225 1
Brugia malayi latrophilin 2 splice variant baaae 0.0028 0.0093 0.0433
Trypanosoma cruzi hypothetical protein, conserved 0.0059 0.0986 0.118
Loa Loa (eye worm) jmjC domain-containing protein 0.0029 0.0145 0.034
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0042 0.0497 0.0358
Loa Loa (eye worm) hypothetical protein 0.0059 0.0986 0.2317
Schistosoma mansoni jumonji/arid domain-containing protein 0.0029 0.0145 0.0435
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0245 0.6225 1
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0175 0.4254 1
Trichomonas vaginalis esterase, putative 0.0059 0.0986 0.5
Loa Loa (eye worm) hypothetical protein 0.004 0.0454 0.1067
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0245 0.6225 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0116 0.2584 0.3871
Loa Loa (eye worm) hypothetical protein 0.0059 0.0986 0.2317
Mycobacterium ulcerans hypothetical protein 0.0129 0.2954 1
Loa Loa (eye worm) hypothetical protein 0.0175 0.4254 1
Brugia malayi beta-lactamase family protein 0.0059 0.0986 0.4604
Trichomonas vaginalis D-aminoacylase, putative 0.0059 0.0986 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0129 0.2954 0.2184
Giardia lamblia PHD finger protein 15 0.0024 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0059 0.0986 0.2317
Echinococcus granulosus lysine specific demethylase 5A 0.0029 0.0145 0.0435
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0059 0.0986 0.2317
Loa Loa (eye worm) hypothetical protein 0.0042 0.0491 0.1154
Schistosoma mansoni hypothetical protein 0.0142 0.3327 1
Trichomonas vaginalis D-aminoacylase, putative 0.0059 0.0986 0.5
Plasmodium vivax hypothetical protein, conserved 0.0059 0.0986 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0093 0.0218
Brugia malayi beta-lactamase family protein 0.0059 0.0986 0.4604
Schistosoma mansoni hypothetical protein 0.0028 0.0093 0.0279
Echinococcus multilocularis geminin 0.0142 0.3327 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.008 0.1564 0.47
Schistosoma mansoni jumonji/arid domain-containing protein 0.0029 0.0145 0.0435
Trypanosoma brucei hypothetical protein, conserved 0.0059 0.0986 0.118
Loa Loa (eye worm) transcription factor SMAD2 0.01 0.2141 0.5033
Brugia malayi beta-lactamase 0.0059 0.0986 0.4604
Toxoplasma gondii hypothetical protein 0.004 0.0428 0.1005
Echinococcus granulosus jumonji domain containing protein 0.0034 0.0269 0.0809
Toxoplasma gondii ABC1 family protein 0.0059 0.0986 0.2317
Echinococcus granulosus beta LACTamase domain containing family member 0.0059 0.0986 0.2963
Loa Loa (eye worm) hypothetical protein 0.0059 0.0986 0.2317
Onchocerca volvulus 0.0059 0.0986 1
Brugia malayi MH2 domain containing protein 0.01 0.2141 1
Brugia malayi jmjC domain containing protein 0.008 0.1564 0.7304
Plasmodium falciparum phd finger protein, putative 0.0024 0 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.005 0.0732 0.172
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0245 0.6225 1
Trichomonas vaginalis D-aminoacylase, putative 0.0059 0.0986 0.5
Loa Loa (eye worm) hypothetical protein 0.0175 0.4254 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.004 0.0454 0.1067
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.004 0.0454 0.212
Onchocerca volvulus 0.0059 0.0986 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0059 0.0986 0.2963
Echinococcus multilocularis jumonji domain containing protein 0.0034 0.0269 0.0809
Echinococcus granulosus geminin 0.0142 0.3327 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

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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