Detailed information for compound 1622626

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 492.638 | Formula: C30H34N7+
  • H donors: 1 H acceptors: 3 LogP: 5.38 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(c1cc[n+](cc1)Cc1ccc(cc1)CCCCc1ccc(cc1)Cn1cnc2c1ncnc2N)C
  • InChi: 1S/C30H34N7/c1-35(2)27-15-17-36(18-16-27)19-25-11-7-23(8-12-25)5-3-4-6-24-9-13-26(14-10-24)20-37-22-34-28-29(31)32-21-33-30(28)37/h7-18,21-22H,3-6,19-20H2,1-2H3,(H2,31,32,33)/q+1
  • InChiKey: NKYSQEHAAOKBTL-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
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0187 0.1188 0.3044
Trypanosoma brucei dihydrolipoamide branched chain transacylase, putative 0.0048 0.0164 0.0073
Brugia malayi Lipoamide acyltransferase component of branched-chain alpha-keto aciddehydrogenase complex, mitochondrial precursor 0.0048 0.0164 0.0074
Plasmodium vivax dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, putative 0.0048 0.0164 0.0099
Toxoplasma gondii 2-oxo acid dehydrogenases acyltransferase (catalytic domain) domain-containing protein 0.0048 0.0164 0.0092
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0048 0.0165 0.0074
Leishmania major acetyl-CoA carboxylase, putative 0.1379 1 1
Plasmodium vivax lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex, putative 0.0048 0.0164 0.0099
Echinococcus granulosus Biotin lipoyl attachment 0.0048 0.0164 0.0071
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0525 0.369 0.5971
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0235 0.1545 1
Trypanosoma brucei dihydrolipoamide acetyltransferase E2 subunit, putative 0.0048 0.0164 0.0073
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0048 0.0164 0.0071
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0187 0.1188 0.2905
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0048 0.0164 0.0071
Trichomonas vaginalis PIKK family atypical protein kinase 0.0039 0.0092 0.556
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0525 0.369 0.363
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0525 0.369 0.5971
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0048 0.0165 0.0074
Trichomonas vaginalis penicillin-binding protein, putative 0.0039 0.0094 0.5686
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0019 0.1138
Trichomonas vaginalis PIKK family atypical protein kinase 0.0048 0.0165 1
Schistosoma mansoni dihydrolipoamide S-acetyltransferase 0.0048 0.0164 0.0071
Schistosoma mansoni dihydrolipoamide succinyltransferase component of 2-oxoglutarate dehydrogenase 0.0048 0.0164 0.0071
Trichomonas vaginalis PIKK family atypical protein kinase 0.0048 0.0165 1
Brugia malayi MH2 domain containing protein 0.0129 0.0757 0.0695
Schistosoma mansoni aspartate carbamoyltransferase 0.0119 0.0685 0.0597
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0187 0.1188 0.182
Trypanosoma cruzi dihydrolipoamide branched chain transacylase, putative 0.0048 0.0164 0.012
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.0119 0.0685 0.0833
Mycobacterium tuberculosis DlaT, dihydrolipoamide acyltransferase, E2 component of pyruvate dehydrogenase 0.0048 0.0164 0.0196
Schistosoma mansoni pyruvate carboxylase 0.0525 0.369 0.363
Mycobacterium ulcerans dihydrolipoamide acetyltransferase 0.0048 0.0164 0.0196
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0 0.0018
Echinococcus multilocularis tumor protein p63 0.0364 0.2497 0.2426
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0187 0.1188 0.1123
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0073 0.444
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0021 0.1267
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0525 0.369 1
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.0187 0.1188 0.3044
Trypanosoma cruzi dihydrolipoamide acetyltransferase, putative 0.0048 0.0164 0.012
Echinococcus multilocularis dihydrolipoyllysine residue acetyltransferase 0.0048 0.0164 0.0071
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0019 0.1138
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0094 0.0003
Toxoplasma gondii carbamoylphosphate synthetase 0.0119 0.0685 0.0616
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0 0.0018
Schistosoma mansoni acetyl-CoA carboxylase 0.1379 1 1
Mycobacterium leprae Dihydrolipoamide succinyltransferase component of 2-oxoglutarate dehydrogenase complex SucB 0.0048 0.0164 0.0196
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.0119 0.0685 0.1476
Mycobacterium ulcerans pyruvate carboxylase 0.0525 0.369 1
Echinococcus granulosus tumor protein p63 0.0364 0.2497 0.2426
Brugia malayi Dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, mitochondrial precursor, puta 0.0048 0.0164 0.0074
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0187 0.1188 0.1105
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0073 0.444
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0248 0.1638 0.4295
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0525 0.369 0.3631
Trypanosoma brucei acetyl-CoA carboxylase 0.1379 1 1
Trypanosoma brucei pyruvate dehydrogenase complex E3 binding protein, putative 0.0048 0.0164 0.0073
Mycobacterium tuberculosis Probable branched-chain keto acid dehydrogenase E2 component BkdC 0.0048 0.0164 0.0196
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.0187 0.1188 0.3233
Treponema pallidum pyruvate carboxylase subunit B 0.0048 0.0164 0.5
Leishmania major dihydrolipoamide acetyltransferase precursor, putative 0.0048 0.0164 0.0073
Loa Loa (eye worm) transcription factor SMAD2 0.0129 0.0757 0.0695
Leishmania major dihydrolipoamide acetyltransferase precursorlike protein 0.0048 0.0164 0.0073
Leishmania major carboxylase, putative 0.0525 0.369 0.3631
Trypanosoma cruzi 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.0048 0.0164 0.012
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0094 0.5686
Brugia malayi dihydrolipoamide S-acetyltransferase precursor, putative 0.0048 0.0164 0.0074
Trypanosoma cruzi dihydrolipoamide branched chain transacylase, putative 0.0048 0.0164 0.012
Trypanosoma cruzi dihydrolipoamide acetyltransferase precursor, putative 0.0048 0.0164 0.012
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0048 0.0165 0.0074
Toxoplasma gondii dihydrolipoamide acyltransferase, putative 0.0048 0.0164 0.0092
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0021 0.1267
Trichomonas vaginalis PIKK family atypical protein kinase 0.0039 0.0092 0.556
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0073 0.444
Chlamydia trachomatis biotin carboxylase 0.0477 0.3333 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0525 0.369 0.363
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0073 0.444
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0525 0.369 1
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.0119 0.0685 0.1643
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0073 0.444
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0048 0.0165 0.0074
Trypanosoma cruzi acetyl-CoA carboxylase 0.0854 0.6117 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0525 0.369 1
Trichomonas vaginalis esterase, putative 0.0039 0.0094 0.5686
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0525 0.369 0.3631
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E2 0.0048 0.0164 0.0092
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.0119 0.0685 0.0598
Trypanosoma cruzi 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.0048 0.0164 0.012
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.1379 1 1
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0187 0.1188 0.1107
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0187 0.1188 0.3044
Trichomonas vaginalis PIKK family atypical protein kinase 0.0041 0.0113 0.6827
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.0187 0.1188 0.3044
Echinococcus granulosus dihydrolipoyllysine residue succinyltransferase 0.0048 0.0164 0.0071
Loa Loa (eye worm) hypothetical protein 0.0053 0.0201 0.0112
Trichomonas vaginalis PIKK family atypical protein kinase 0.0048 0.0165 1
Trypanosoma brucei unspecified product 0.0345 0.236 0.2289
Trichomonas vaginalis PIKK family atypical protein kinase 0.0039 0.0092 0.556
Loa Loa (eye worm) hypothetical protein 0.0048 0.0164 0.0074
Trypanosoma brucei 2-oxoglutarate dehydrogenase E2 component, putative 0.0048 0.0164 0.0073
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0187 0.1188 0.1105
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0 0.0018
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0187 0.1188 0.182
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0 0.0018
Echinococcus granulosus dihydrolipoyllysine residue acetyltransferase 0.0048 0.0164 0.0071
Echinococcus multilocularis dihydrolipoyllysine residue succinyltransferase 0.0048 0.0164 0.0071
Toxoplasma gondii biotin-requiring enzyme domain-containing protein 0.0048 0.0164 0.0092
Toxoplasma gondii ABC1 family protein 0.0039 0.0094 0.0021
Echinococcus multilocularis Biotin lipoyl attachment 0.0048 0.0164 0.0071
Schistosoma mansoni cellular tumor antigen P53 0.0053 0.0201 0.0108
Leishmania major dihydrolipoamide branched chain transacylase, putative 0.0048 0.0164 0.0073
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0073 0.444
Loa Loa (eye worm) MH2 domain-containing protein 0.0129 0.0757 0.0695
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0021 0.1267
Loa Loa (eye worm) hypothetical protein 0.0048 0.0164 0.0074
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.1331 0.9643 1
Trypanosoma cruzi dihydrolipoamide acetyltransferase precursor, putative 0.0048 0.0164 0.012
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0525 0.369 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0039 0.0094 0.5686
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0048 0.0165 0.0072
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0094 0.5686
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0187 0.1188 0.1107
Trypanosoma brucei hypothetical protein, conserved 0.0039 0.0094 0.0002
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0048 0.0165 0.0121
Leishmania major carbamoyl-phosphate synthase, putative 0.0119 0.0685 0.0598
Mycobacterium ulcerans hypothetical protein 0.0048 0.0164 0.0196
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0187 0.1188 0.1105
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.0119 0.0685 0.0984
Mycobacterium ulcerans branched-chain alpha-keto acid dehydrogenase subunit E2 0.0048 0.0164 0.0196
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0119 0.0685 0.0597
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.0187 0.1188 0.3044
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.1379 1 1
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.0187 0.1188 0.3044
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0998 0.7183 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0048 0.0165 0.0121
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0048 0.0165 0.0074
Leishmania major 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.0048 0.0164 0.0073
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0525 0.369 1
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0048 0.0165 0.0072
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0048 0.0165 0.0072
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0525 0.369 1
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0094 0.5686
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0187 0.1188 0.182
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0235 0.1545 1
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0119 0.0685 0.0597
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0998 0.7183 1
Plasmodium falciparum carbamoyl phosphate synthetase 0.0119 0.0685 0.0742
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0047 0.2856
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0525 0.369 0.3631
Toxoplasma gondii pyruvate carboxylase 0.0525 0.369 0.3643
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0187 0.1188 0.3044
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0094 0.0003
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0187 0.1188 0.1107
Mycobacterium leprae Probable biotinylated protein homolog TB7.3 0.0048 0.0164 0.0196
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.0119 0.0685 0.0984
Leishmania major hypothetical protein, conserved 0.0039 0.0094 0.0002
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0187 0.1188 0.3044
Trichomonas vaginalis PIKK family atypical protein kinase 0.0039 0.0092 0.556
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0525 0.369 0.363
Mycobacterium tuberculosis Biotinylated protein TB7.3 0.0048 0.0164 0.0196
Toxoplasma gondii dihydrolipoyllysine-residue succinyltransferase component of oxoglutarate dehydrogenase 0.0048 0.0164 0.0092
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0525 0.369 0.363
Trichomonas vaginalis PIKK family atypical protein kinase 0.0031 0.0039 0.2387
Loa Loa (eye worm) hypothetical protein 0.0048 0.0164 0.0074
Onchocerca volvulus 0.0053 0.0201 1
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.0187 0.1188 0.3044
Brugia malayi Carboxyl transferase domain containing protein 0.1331 0.9643 1
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0525 0.369 1
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.1379 1 1
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0187 0.1188 0.3044
Trichomonas vaginalis PIKK family atypical protein kinase 0.0039 0.0092 0.556
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0187 0.1188 0.3044
Loa Loa (eye worm) phosphatidylinositol 3 0.0048 0.0165 0.0074
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0073 0.444

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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