Detailed information for compound 694180

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 358.189 | Formula: C16H12BrN3O2
  • H donors: 1 H acceptors: 2 LogP: 2.23 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccccc1Br)Nc1c(C)nc2n(c1=O)cccc2
  • InChi: 1S/C16H12BrN3O2/c1-10-14(16(22)20-9-5-4-8-13(20)18-10)19-15(21)11-6-2-3-7-12(11)17/h2-9H,1H3,(H,19,21)
  • InChiKey: VBSAZFYRFBYWKV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Echinococcus granulosus expressed conserved protein 0.0106 0.0954 0.0864
Mycobacterium ulcerans hypothetical protein 0.0182 0.1792 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0321 0.1122
Mycobacterium tuberculosis Conserved hypothetical protein 0.0182 0.1792 1
Leishmania major mitochondrial DNA polymerase beta 0.0346 0.3592 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0027 0.0088 0.5
Brugia malayi hypothetical protein 0.0041 0.0242 0.0577
Echinococcus multilocularis kinesin family 1 0.0594 0.6323 0.6232
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0346 0.3592 1
Brugia malayi CHE-14 protein 0.0048 0.0321 0.0871
Echinococcus granulosus microtubule associated protein 2 0.079 0.8479 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.0088 0.0424
Schistosoma mansoni survival motor neuron protein 0.0055 0.0396 0.0216
Schistosoma mansoni microtubule-associated protein tau 0.079 0.8479 1
Brugia malayi Kinesin motor domain containing protein 0.0077 0.0638 0.2054
Echinococcus granulosus Niemann Pick C1 protein 0.0113 0.1029 0.0955
Loa Loa (eye worm) kinesin-like protein KLP2 0.0077 0.0638 0.2272
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.002 0.0012 0.0068
Schistosoma mansoni hypothetical protein 0.0047 0.0302 0.0101
Brugia malayi latrophilin 2 splice variant baaae 0.0039 0.0218 0.0487
Toxoplasma gondii kinesin motor domain-containing protein 0.0077 0.0638 1
Schistosoma mansoni transcription factor LCR-F1 0.0041 0.0242 0.0029
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.002 0.0012 0.5
Echinococcus granulosus kinesin family 1 0.0594 0.6323 0.7383
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0055 0.0396 0.1153
Entamoeba histolytica kinesin, putative 0.0077 0.0638 0.5847
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0027 0.0088 0.0424
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0164 0.1589 0.3871
Echinococcus multilocularis expressed conserved protein 0.0106 0.0954 0.0729
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0346 0.3592 1
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0048 0.0321 0.1122
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0027 0.0088 0.0424
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0057 0.0417 0.1469
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0027 0.0088 0.0489
Echinococcus multilocularis Niemann Pick C1 protein 0.0161 0.1561 0.1351
Schistosoma mansoni patched 1 0.0048 0.0321 0.0125
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0027 0.0088 0.5
Echinococcus multilocularis protein dispatched 1 0.0055 0.0396 0.0158
Schistosoma mansoni kinesin eg-5 0.0077 0.0638 0.0508
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0027 0.0088 0.0424
Echinococcus multilocularis sterol regulatory element binding protein 0.0048 0.0321 0.0081
Loa Loa (eye worm) hypothetical protein 0.0113 0.1029 0.3691
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0346 0.3592 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0164 0.1589 0.3871
Echinococcus multilocularis protein patched 0.0048 0.0321 0.0081
Echinococcus granulosus Protein patched homolog 1 0.0048 0.0321 0.0096
Brugia malayi Calcitonin receptor-like protein seb-1 0.0057 0.0417 0.1229
Schistosoma mansoni hypothetical protein 0.0041 0.0242 0.0029
Schistosoma mansoni hypothetical protein 0.0047 0.0302 0.0101
Entamoeba histolytica hypothetical protein 0.0041 0.0242 0.1641
Echinococcus granulosus survival motor neuron protein 1 0.0271 0.2767 0.3065
Mycobacterium ulcerans hypothetical protein 0.0027 0.0088 0.0424
Schistosoma mansoni hypothetical protein 0.0517 0.5474 0.6363
Loa Loa (eye worm) hypothetical protein 0.0027 0.0088 0.0274
Echinococcus granulosus Niemann Pick C1 protein 0.0161 0.1561 0.1601
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0057 0.0417 0.1229
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0115 0.1048 0.1005
Brugia malayi Niemann-Pick C1 protein precursor 0.0113 0.1029 0.3513
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0059 0.0441 0.0358
Entamoeba histolytica hypothetical protein 0.0041 0.0242 0.1641
Trichomonas vaginalis conserved hypothetical protein 0.0048 0.0321 0.5
Loa Loa (eye worm) hypothetical protein 0.0027 0.0088 0.0274
Loa Loa (eye worm) hypothetical protein 0.0059 0.0441 0.1556
Echinococcus multilocularis microtubule associated protein 2 0.079 0.8479 0.8441
Schistosoma mansoni hypothetical protein 0.0047 0.0302 0.0101
Onchocerca volvulus 0.0055 0.0396 1
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0164 0.1589 0.4284
Entamoeba histolytica hypothetical protein 0.0041 0.0242 0.1641
Loa Loa (eye worm) hypothetical protein 0.0271 0.2767 1
Schistosoma mansoni hypothetical protein 0.0055 0.0396 0.0216
Echinococcus multilocularis Niemann Pick C1 protein 0.0113 0.1029 0.0806
Entamoeba histolytica hypothetical protein 0.0041 0.0242 0.1641
Echinococcus granulosus sterol regulatory element binding protein 0.0048 0.0321 0.0096
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0027 0.0088 0.0489
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0027 0.0088 0.0424
Loa Loa (eye worm) hypothetical protein 0.0057 0.0417 0.1469
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.0088 0.0424
Plasmodium falciparum kinesin-5 0.0077 0.0638 1
Plasmodium vivax kinesin-5 0.0077 0.0638 1
Schistosoma mansoni hypothetical protein 0.0047 0.0302 0.0101
Echinococcus multilocularis survival motor neuron protein 1 0.0271 0.2767 0.2587
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.0088 0.0424
Brugia malayi hypothetical protein 0.0271 0.2767 1
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0113 0.1029 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0088 0.0274
Loa Loa (eye worm) hypothetical protein 0.0039 0.0218 0.0748
Giardia lamblia Kinesin-5 0.0077 0.0638 0.5

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.