Detailed information for compound 1599397

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 490.574 | Formula: C26H26N4O4S
  • H donors: 3 H acceptors: 4 LogP: 4.18 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1c(C)cnc(c1C)C[S+](c1[nH]c2c(n1)cc(c(c2)NC(=O)C1CC1)Oc1ccccc1)[O-]
  • InChi: 1S/C26H26N4O4S/c1-15-13-27-22(16(2)24(15)33-3)14-35(32)26-29-19-11-21(28-25(31)17-9-10-17)23(12-20(19)30-26)34-18-7-5-4-6-8-18/h4-8,11-13,17H,9-10,14H2,1-3H3,(H,28,31)(H,29,30)
  • InChiKey: NRZGVTTXHRVNEN-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 4 AccD4_2 0.0255 0.1267 0.3383
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.1816 0.9646 1
Mycobacterium ulcerans dihydrolipoamide acetyltransferase 0.0066 0.0252 0.0674
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0717 0.3746 0.3746
Echinococcus multilocularis inositol monophosphatase 1 0.0034 0.008 0.008
Leishmania major dihydrolipoamide acetyltransferase precursorlike protein 0.0066 0.0252 0.0252
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0034 0.008 0.008
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0043 0.0131 0.0131
Loa Loa (eye worm) hypothetical protein 0.0066 0.0252 0.0262
Brugia malayi hypothetical protein 0.0216 0.106 0.1098
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0255 0.1267 0.1267
Echinococcus multilocularis dihydrolipoyllysine residue succinyltransferase 0.0066 0.0252 0.0252
Plasmodium falciparum carbamoyl phosphate synthetase 0.0162 0.0768 0.0742
Toxoplasma gondii 2-oxo acid dehydrogenases acyltransferase (catalytic domain) domain-containing protein 0.0066 0.0252 0.019
Schistosoma mansoni aspartate carbamoyltransferase 0.0162 0.0768 0.0768
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.0255 0.1267 0.3274
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.0255 0.1267 0.3274
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.1882 1 1
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1362 0.7209 1
Mycobacterium ulcerans hypothetical protein 0.0066 0.0252 0.0674
Echinococcus granulosus Biotin lipoyl attachment 0.0066 0.0252 0.0252
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0321 0.1621 1
Leishmania major dihydrolipoamide branched chain transacylase, putative 0.0066 0.0252 0.0252
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0255 0.1267 0.3239
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0043 0.0131 0.0131
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.0162 0.0768 0.2051
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.0255 0.1267 0.3383
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0255 0.1267 0.3383
Echinococcus granulosus inositol monophosphatase 1 0.0034 0.008 0.008
Mycobacterium leprae Dihydrolipoamide succinyltransferase component of 2-oxoglutarate dehydrogenase complex SucB 0.0066 0.0252 0.052
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0066 0.0252 0.0252
Brugia malayi ImpB/MucB/SamB family protein 0.0044 0.0134 0.0139
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0043 0.0131 0.0131
Toxoplasma gondii dihydrolipoamide acyltransferase, putative 0.0066 0.0252 0.019
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.0162 0.0768 0.0768
Schistosoma mansoni dihydrolipoamide S-acetyltransferase 0.0066 0.0252 0.0252
Leishmania major 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.0066 0.0252 0.0252
Echinococcus multilocularis survival motor neuron protein 1 0.0216 0.106 0.106
Echinococcus multilocularis Biotin lipoyl attachment 0.0066 0.0252 0.0252
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0034 0.008 0.0493
Trypanosoma cruzi 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.0066 0.0252 0.041
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide acyltransferase E2 component 0.0066 0.0252 0.047
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0717 0.3746 1
Schistosoma mansoni DNA polymerase eta 0.0044 0.0134 0.0134
Loa Loa (eye worm) hypothetical protein 0.0216 0.106 0.1098
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0043 0.0131 0.0131
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0255 0.1267 0.1211
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0043 0.0131 0.0131
Treponema pallidum pyruvate carboxylase subunit B 0.0066 0.0252 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0117 0.0526 0.0545
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0717 0.3746 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0031 0.0064 0.0104
Brugia malayi Carboxyl transferase domain containing protein 0.1816 0.9646 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0717 0.3746 0.3746
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0255 0.1267 0.1267
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0043 0.0131 0.0136
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0255 0.1267 0.1267
Mycobacterium ulcerans branched-chain alpha-keto acid dehydrogenase subunit E2 0.0066 0.0252 0.0674
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0034 0.008 0.0213
Leishmania major acetyl-CoA carboxylase, putative 0.1882 1 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0255 0.1267 0.3383
Schistosoma mansoni hypothetical protein 0.0044 0.0135 0.0135
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0717 0.3746 0.3746
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0034 0.008 0.0016
Mycobacterium tuberculosis DlaT, dihydrolipoamide acyltransferase, E2 component of pyruvate dehydrogenase 0.0066 0.0252 0.0674
Trypanosoma brucei dihydrolipoamide branched chain transacylase, putative 0.0066 0.0252 0.0252
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0717 0.3746 0.3746
Trypanosoma cruzi dihydrolipoamide branched chain transacylase, putative 0.0066 0.0252 0.041
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1362 0.7209 1
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.0162 0.0768 0.1249
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0255 0.1267 0.1267
Schistosoma mansoni hypothetical protein 0.0315 0.159 0.159
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.0162 0.0768 0.0742
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0717 0.3746 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0717 0.3746 0.3746
Trichomonas vaginalis inositol monophosphatase, putative 0.0034 0.008 1
Mycobacterium tuberculosis Biotinylated protein TB7.3 0.0066 0.0252 0.0674
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.0255 0.1267 0.3274
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0255 0.1267 0.3383
Schistosoma mansoni inositol monophosphatase 0.0034 0.008 0.008
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0043 0.0131 0.0131
Leishmania major dihydrolipoamide acetyltransferase precursor, putative 0.0066 0.0252 0.0252
Loa Loa (eye worm) cytochrome P450 family protein 0.0025 0.0031 0.0033
Trypanosoma cruzi dihydrolipoamide acetyltransferase, putative 0.0066 0.0252 0.041
Echinococcus granulosus survival motor neuron protein 1 0.0216 0.106 0.106
Leishmania major carbamoyl-phosphate synthase, putative 0.0162 0.0768 0.0768
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0255 0.1267 0.206
Trypanosoma cruzi DNA polymerase eta, putative 0.0044 0.0134 0.0217
Echinococcus granulosus dna polymerase eta 0.0044 0.0134 0.0134
Onchocerca volvulus 0.0044 0.0135 0.5
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E2 0.0066 0.0252 0.019
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0717 0.3746 0.3746
Loa Loa (eye worm) hypothetical protein 0.0066 0.0252 0.0262
Toxoplasma gondii carbamoylphosphate synthetase 0.0162 0.0768 0.0709
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0321 0.1621 1
Toxoplasma gondii biotin-requiring enzyme domain-containing protein 0.0066 0.0252 0.019
Schistosoma mansoni survival motor neuron protein 0.0044 0.0135 0.0135
Brugia malayi Dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, mitochondrial precursor, puta 0.0066 0.0252 0.0262
Brugia malayi Lipoamide acyltransferase component of branched-chain alpha-keto aciddehydrogenase complex, mitochondrial precursor 0.0066 0.0252 0.0262
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0255 0.1267 0.206
Trypanosoma brucei 2-oxoglutarate dehydrogenase E2 component, putative 0.0066 0.0252 0.0252
Leishmania major DNA polymerase eta, putative 0.0044 0.0134 0.0134
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0717 0.3746 1
Echinococcus granulosus geminin 0.0315 0.159 0.159
Schistosoma mansoni acetyl-CoA carboxylase 0.1882 1 1
Wolbachia endosymbiont of Brugia malayi branched-chain alpha-keto acid dehydrogenase subunit E2 0.0066 0.0252 0.047
Mycobacterium tuberculosis Probable branched-chain keto acid dehydrogenase E2 component BkdC 0.0066 0.0252 0.0674
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0717 0.3746 1
Brugia malayi dihydrolipoamide S-acetyltransferase precursor, putative 0.0066 0.0252 0.0262
Schistosoma mansoni dihydrolipoamide succinyltransferase component of 2-oxoglutarate dehydrogenase 0.0066 0.0252 0.0252
Schistosoma mansoni hypothetical protein 0.0315 0.159 0.159
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0034 0.008 0.013
Schistosoma mansoni pyruvate carboxylase 0.0717 0.3746 0.3746
Trypanosoma brucei DNA polymerase eta, putative 0.0044 0.0134 0.0134
Leishmania major DNA polymerase eta, putative 0.0031 0.0064 0.0064
Echinococcus granulosus dihydrolipoyllysine residue succinyltransferase 0.0066 0.0252 0.0252
Trypanosoma cruzi dihydrolipoamide branched chain transacylase, putative 0.0066 0.0252 0.041
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0066 0.0252 0.0252
Chlamydia trachomatis biotin carboxylase 0.0651 0.3392 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0034 0.008 0.013
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0043 0.0131 0.0131
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.0162 0.0768 0.1877
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0034 0.008 1
Trypanosoma cruzi 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.0066 0.0252 0.041
Trypanosoma cruzi acetyl-CoA carboxylase 0.1165 0.6152 1
Toxoplasma gondii pyruvate carboxylase 0.0717 0.3746 0.3706
Brugia malayi Inositol-1 0.0034 0.008 0.0083
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0717 0.3746 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0717 0.3746 0.3746
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0044 0.0135 0.014
Echinococcus granulosus dihydrolipoyllysine residue acetyltransferase 0.0066 0.0252 0.0252
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.0162 0.0768 0.1249
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.1882 1 1
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0255 0.1267 0.1267
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0255 0.1267 0.206
Schistosoma mansoni inositol monophosphatase 0.0034 0.008 0.008
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0717 0.3746 0.6089
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0034 0.008 0.008
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.003 0.0061 0.0163
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0717 0.3746 0.6089
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.0255 0.1267 0.3233
Brugia malayi Cytochrome P450 family protein 0.0025 0.0031 0.0033
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0162 0.0768 0.0768
Loa Loa (eye worm) inositol-1 0.0034 0.008 0.0083
Echinococcus multilocularis dna polymerase eta 0.0044 0.0134 0.0134
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.1882 1 1
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0162 0.0768 0.0768
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.0255 0.1267 0.3383
Echinococcus multilocularis dihydrolipoyllysine residue acetyltransferase 0.0066 0.0252 0.0252
Mycobacterium leprae Probable biotinylated protein homolog TB7.3 0.0066 0.0252 0.052
Brugia malayi MH2 domain containing protein 0.0117 0.0526 0.0545
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0255 0.1267 0.1267
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0034 0.008 1
Trypanosoma brucei pyruvate dehydrogenase complex E3 binding protein, putative 0.0066 0.0252 0.0252
Trypanosoma brucei unspecified product 0.0471 0.2428 0.2428
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0717 0.3746 1
Echinococcus multilocularis geminin 0.0315 0.159 0.159
Trypanosoma brucei acetyl-CoA carboxylase 0.1882 1 1
Mycobacterium ulcerans pyruvate carboxylase 0.0717 0.3746 1
Trypanosoma cruzi dihydrolipoamide acetyltransferase precursor, putative 0.0066 0.0252 0.041
Leishmania major carboxylase, putative 0.0717 0.3746 0.3746
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0043 0.0131 0.0136
Trypanosoma brucei dihydrolipoamide acetyltransferase E2 subunit, putative 0.0066 0.0252 0.0252
Trypanosoma cruzi dihydrolipoamide acetyltransferase precursor, putative 0.0066 0.0252 0.041
Loa Loa (eye worm) hypothetical protein 0.0044 0.0134 0.0139
Toxoplasma gondii dihydrolipoyllysine-residue succinyltransferase component of oxoglutarate dehydrogenase 0.0066 0.0252 0.019
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0255 0.1267 0.3383
Loa Loa (eye worm) hypothetical protein 0.0066 0.0252 0.0262
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0255 0.1267 0.3383
Loa Loa (eye worm) transcription factor SMAD2 0.0117 0.0526 0.0545

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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