Detailed information for compound 1819533

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 524.622 | Formula: C30H32FN7O
  • H donors: 2 H acceptors: 4 LogP: 3.86 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: [18F]CCN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C
  • InChi: 1S/C30H32FN7O/c1-22-4-9-26(19-28(22)36-30-33-13-10-27(35-30)25-3-2-12-32-20-25)34-29(39)24-7-5-23(6-8-24)21-38-17-15-37(14-11-31)16-18-38/h2-10,12-13,19-20H,11,14-18,21H2,1H3,(H,34,39)(H,33,35,36)/i31-1
  • InChiKey: IJJBQXDUBAQHKQ-MNHPIYLBSA-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
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0339 0.3546 0.3226
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0339 0.3546 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0116 0.0116
Schistosoma mansoni bromodomain containing protein 0.0064 0.0324 0.0323
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0121 0.0987 0.0987
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0339 0.3546 0.3545
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0121 0.0987 0.1676
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0891 1 1
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0339 0.3546 0.3226
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0121 0.0987 0.0541
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0121 0.0987 0.0927
Trypanosoma brucei acetyl-CoA carboxylase 0.0891 1 1
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0121 0.0987 0.0927
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0116 0.0116
Mycobacterium ulcerans pyruvate carboxylase 0.0339 0.3546 1
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0121 0.0987 0.0987
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0339 0.3546 0.3226
Trypanosoma cruzi acetyl-CoA carboxylase 0.0552 0.6029 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0339 0.3546 0.5531
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0116 0.0116
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.086 0.9635 1
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0339 0.3546 0.3546
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0121 0.0987 0.0987
Onchocerca volvulus 0.005 0.016 0.5
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0121 0.0987 0.1676
Schistosoma mansoni hypothetical protein 0.0171 0.1581 0.1581
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0891 1 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0645 0.7119 1
Schistosoma mansoni cellular tumor antigen P53 0.005 0.016 0.016
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0116 0.0091
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.006 0.0282 0.0282
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0152 0.1352 0.5
Brugia malayi Bromodomain containing protein 0.0039 0.0028 0.0029
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0339 0.3546 1
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0339 0.3546 1
Echinococcus multilocularis tumor protein p63 0.0342 0.3577 0.3577
Loa Loa (eye worm) hypothetical protein 0.0041 0.0057 0.0029
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0077 0.0472 0.0471
Loa Loa (eye worm) hypothetical protein 0.0043 0.008 0.0053
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0121 0.0987 0.0541
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0121 0.0987 0.1676
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0339 0.3546 0.5531
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0121 0.0987 0.1676
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0339 0.3546 1
Echinococcus granulosus active breakpoint cluster region 0.0122 0.0999 0.0999
Echinococcus granulosus tumor protein p63 0.0342 0.3577 0.3577
Schistosoma mansoni acetyl-CoA carboxylase 0.0891 1 1
Schistosoma mansoni hypothetical protein 0.0171 0.1581 0.1581
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0339 0.3546 0.3546
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0339 0.3546 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0116 0.0116
Leishmania major carboxylase, putative 0.0339 0.3546 0.3226
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0116 0.0116
Schistosoma mansoni aspartate carbamoyltransferase 0.0077 0.0472 0.0471
Brugia malayi Bromodomain containing protein 0.0076 0.0463 0.048
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0339 0.3546 1
Brugia malayi Carboxyl transferase domain containing protein 0.086 0.9635 1
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0121 0.0987 0.0541
Chlamydia trachomatis biotin carboxylase 0.0308 0.318 1
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0891 1 1
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0121 0.0987 0.1676
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0645 0.7119 1
Loa Loa (eye worm) hypothetical protein 0.005 0.016 0.0137
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0121 0.0987 0.1676
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.006 0.0282 0.0282
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0001 0.0001
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0116 0.012
Loa Loa (eye worm) hypothetical protein 0.0072 0.0412 0.0399
Toxoplasma gondii pyruvate carboxylase 0.0339 0.3546 0.3226
Echinococcus multilocularis active breakpoint cluster region 0.0122 0.0999 0.0999
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0001 0.0001
Leishmania major acetyl-CoA carboxylase, putative 0.0891 1 1
Echinococcus multilocularis geminin 0.0171 0.1581 0.1581
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0121 0.0987 0.1676
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0339 0.3546 0.3545
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0121 0.0987 0.0541
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0116 0.0116
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0152 0.1352 1
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0121 0.0987 0.0927
Trypanosoma brucei unspecified product 0.0223 0.2185 0.1798
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0077 0.0472 0.0471
Echinococcus granulosus geminin 0.0171 0.1581 0.1581
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0339 0.3546 1
Schistosoma mansoni pyruvate carboxylase 0.0339 0.3546 0.3545
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0116 0.0116

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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