Detailed information for compound 74280

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 566.329 | Formula: C24H30Br2N4O2
  • H donors: 2 H acceptors: 2 LogP: 4.44 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: BrC1C(=O)C(Nc2ccc(cc2)CN(C)C)C(C(=O)C1Nc1ccc(cc1)CN(C)C)Br
  • InChi: 1S/C24H30Br2N4O2/c1-29(2)13-15-5-9-17(10-6-15)27-21-19(25)24(32)22(20(26)23(21)31)28-18-11-7-16(8-12-18)14-30(3)4/h5-12,19-22,27-28H,13-14H2,1-4H3
  • InChiKey: SAAGMQHVISMDFG-UHFFFAOYSA-N  

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
Echinococcus granulosus acetylcholinesterase 0.0295 0.2003 1
Onchocerca volvulus 0.005 0.0124 0.5
Echinococcus multilocularis acetylcholinesterase 0.0295 0.2003 1
Onchocerca volvulus 0.005 0.0124 0.5
Schistosoma mansoni gliotactin 0.005 0.0124 0.0617
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0108 0.0538
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1338 1 0.5
Echinococcus multilocularis para nitrobenzyl esterase 0.005 0.0124 0.0083
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.012 0.0247
Schistosoma mansoni hypothetical protein 0.0168 0.1027 0.5127
Toxoplasma gondii shikimate dehydrogenase substrate binding domain-containing protein 0.0377 0.2634 0.5
Treponema pallidum UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1338 1 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0295 0.2003 1
Loa Loa (eye worm) hypothetical protein 0.0282 0.1902 0.5055
Schistosoma mansoni neuroligin 3 (S09 family) 0.005 0.0124 0.0617
Echinococcus multilocularis BC026374 protein (S09 family) 0.005 0.0124 0.0083
Mycobacterium ulcerans UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1338 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.012 0.0318
Loa Loa (eye worm) hypothetical protein 0.005 0.0124 0.0329
Loa Loa (eye worm) hypothetical protein 0.005 0.0124 0.0329
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0108 0.0538
Brugia malayi Carboxylesterase family protein 0.005 0.0124 0.0255
Loa Loa (eye worm) hypothetical protein 0.005 0.0124 0.0329
Loa Loa (eye worm) hypothetical protein 0.005 0.0124 0.0329
Schistosoma mansoni alzheimer's disease beta-amyloid related 0.0243 0.1602 0.7999
Echinococcus multilocularis neuroligin 0.005 0.0124 0.0083
Schistosoma mansoni hypothetical protein 0.0168 0.1027 0.5127
Schistosoma mansoni acetylcholinesterase 0.005 0.0124 0.0617
Echinococcus granulosus para nitrobenzyl esterase 0.005 0.0124 0.0083
Loa Loa (eye worm) hypothetical protein 0.005 0.0124 0.0329
Brugia malayi Carboxylesterase family protein 0.005 0.0124 0.0255
Echinococcus multilocularis acetylcholinesterase 0.0295 0.2003 1
Onchocerca volvulus 0.005 0.0124 0.5
Echinococcus granulosus acetylcholinesterase 0.0295 0.2003 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.012 0.0318
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.005 0.0124 0.0617
Mycobacterium ulcerans 3-phosphoshikimate 1-carboxyvinyltransferase 0.0377 0.2634 0.2541
Loa Loa (eye worm) hypothetical protein 0.0524 0.3762 1
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine 1-carboxyvinyltransferase MurA 0.0961 0.7108 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0295 0.2003 0.5323
Trichomonas vaginalis spcc417.12 protein, putative 0.005 0.0124 0.5
Echinococcus granulosus BC026374 protein S09 family 0.005 0.0124 0.0083
Loa Loa (eye worm) hypothetical protein 0.0295 0.2003 0.5323
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0108 0.0538
Brugia malayi hypothetical protein 0.005 0.0124 0.0255
Schistosoma mansoni BC026374 protein (S09 family) 0.005 0.0124 0.0617
Onchocerca volvulus 0.005 0.0124 0.5
Loa Loa (eye worm) carboxylesterase 0.0295 0.2003 0.5323
Echinococcus granulosus neuroligin 0.005 0.0124 0.0083
Mycobacterium leprae PROBABLE UDP-N-ACETYLGLUCOSAMINE 1-CARBOXYVINYLTRANSFERASE MURA 0.0961 0.7108 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0295 0.2003 1
Loa Loa (eye worm) carboxylesterase 0.005 0.0124 0.0329
Echinococcus granulosus carboxylesterase 5A 0.0295 0.2003 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.005 0.0124 0.5
Echinococcus multilocularis geminin 0.0168 0.1027 0.485
Loa Loa (eye worm) hypothetical protein 0.0295 0.2003 0.5323
Loa Loa (eye worm) hypothetical protein 0.005 0.0124 0.0329
Loa Loa (eye worm) hypothetical protein 0.005 0.0124 0.0329
Brugia malayi Carboxylesterase family protein 0.005 0.0124 0.0255
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.0108 0.0222
Brugia malayi Carboxylesterase family protein 0.005 0.0124 0.0255
Echinococcus granulosus family S9 non peptidase ue S09 family 0.005 0.0124 0.0083
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.005 0.0124 0.0617
Brugia malayi Carboxylesterase family protein 0.0295 0.2003 0.4135
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.005 0.0124 0.0617
Brugia malayi Amyloid A4 extracellular domain containing protein 0.0666 0.4843 1
Brugia malayi Carboxylesterase family protein 0.0295 0.2003 0.4135
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.0108 0.0286
Onchocerca volvulus 0.005 0.0124 0.5
Echinococcus granulosus geminin 0.0168 0.1027 0.485
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.005 0.0124 0.0083
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.012 0.0247
Loa Loa (eye worm) carboxylesterase 0.005 0.0124 0.0329
Loa Loa (eye worm) hypothetical protein 0.0141 0.082 0.218

Activities

Activity type Activity value Assay description Source Reference
ID50 (functional) = 0.00000014 M Compound was evaluated in vitro for the significant inhibitory activity against human colon adrenocarcinoma ChEMBL. 3746824
ID50 (functional) = 0.00000014 M Compound was evaluated in vitro for the significant inhibitory activity against human colon adrenocarcinoma ChEMBL. 3746824

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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