Detailed information for compound 1617451

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 375.482 | Formula: C20H25NO4S
  • H donors: 2 H acceptors: 4 LogP: 3.42 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)[C@](S(=O)(=O)C)(CCc1ccc(cc1)c1ccccc1CC)C
  • InChi: 1S/C20H25NO4S/c1-4-16-7-5-6-8-18(16)17-11-9-15(10-12-17)13-14-20(2,19(22)21-23)26(3,24)25/h5-12,23H,4,13-14H2,1-3H3,(H,21,22)/t20-/m1/s1
  • InChiKey: CSKIDMXWGMWUQK-HXUWFJFHSA-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
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.064 0.0804 0.0874
Schistosoma mansoni aspartate carbamoyltransferase 0.064 0.0804 0.0804
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.1007 0.1301 0.2905
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.002 0.002
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.2832 0.377 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.2832 0.377 0.377
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.026 0.029 0.029
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.1007 0.1301 0.3233
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.1268 0.1654 0.5
Mycobacterium ulcerans dihydrolipoamide acetyltransferase 0.026 0.029 0.0719
Brugia malayi dihydrolipoamide S-acetyltransferase precursor, putative 0.026 0.029 0.0301
Loa Loa (eye worm) hypothetical protein 0.026 0.029 0.0301
Trypanosoma cruzi acetyl-CoA carboxylase 0.4602 0.6167 1
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.1007 0.1301 0.2905
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.1007 0.1301 0.3415
Schistosoma mansoni dihydrolipoamide S-acetyltransferase 0.026 0.029 0.029
Schistosoma mansoni dihydrolipoamide succinyltransferase component of 2-oxoglutarate dehydrogenase 0.026 0.029 0.029
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.1007 0.1301 0.3415
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.2832 0.377 0.3584
Mycobacterium tuberculosis Probable branched-chain keto acid dehydrogenase E2 component BkdC 0.026 0.029 0.0719
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.1007 0.1301 0.3415
Plasmodium falciparum carbamoyl phosphate synthetase 0.064 0.0804 0.0742
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.1007 0.1301 0.2905
Brugia malayi Dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, mitochondrial precursor, puta 0.026 0.029 0.0301
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.2832 0.377 1
Toxoplasma gondii dihydrolipoamide acyltransferase, putative 0.026 0.029 0.027
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.1007 0.1301 0.1301
Leishmania major 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.026 0.029 0.027
Mycobacterium tuberculosis Biotinylated protein TB7.3 0.026 0.029 0.0719
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.1007 0.1301 0.1301
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.2832 0.377 0.5922
Leishmania major dihydrolipoamide acetyltransferase precursor, putative 0.026 0.029 0.027
Echinococcus multilocularis dihydrolipoyllysine residue succinyltransferase 0.026 0.029 0.029
Toxoplasma gondii carbamoylphosphate synthetase 0.064 0.0804 0.0785
Mycobacterium ulcerans branched-chain alpha-keto acid dehydrogenase subunit E2 0.026 0.029 0.0719
Mycobacterium ulcerans pyruvate carboxylase 0.2832 0.377 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.538 0.7219 1
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.1007 0.1301 0.3415
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.2832 0.377 1
Leishmania major dihydrolipoamide branched chain transacylase, putative 0.026 0.029 0.027
Leishmania major dihydrolipoamide acetyltransferase precursorlike protein 0.026 0.029 0.027
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.1007 0.1301 0.172
Schistosoma mansoni pyruvate carboxylase 0.2832 0.377 0.377
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.064 0.0804 0.0874
Mycobacterium ulcerans hypothetical protein 0.026 0.029 0.0719
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E2 0.026 0.029 0.027
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.1007 0.1301 0.172
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.1007 0.1301 0.1301
Toxoplasma gondii biotin-requiring enzyme domain-containing protein 0.026 0.029 0.027
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.2832 0.377 1
Mycobacterium tuberculosis DlaT, dihydrolipoamide acyltransferase, E2 component of pyruvate dehydrogenase 0.026 0.029 0.0719
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0061 0.002 0.002
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.1007 0.1301 0.3415
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.1007 0.1301 0.3415
Leishmania major carboxylase, putative 0.2832 0.377 0.3758
Entamoeba histolytica acetyl-coA carboxylase, putative 0.1268 0.1654 0.5
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.2832 0.377 0.377
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.1007 0.1301 0.2905
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.2832 0.377 1
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.064 0.0804 0.2089
Echinococcus multilocularis dihydrolipoyllysine residue acetyltransferase 0.026 0.029 0.029
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.026 0.029 0.029
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.2832 0.377 0.3758
Schistosoma mansoni carbamoyl-phosphate synthetase 0.064 0.0804 0.0804
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.064 0.0804 0.0742
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.002 0.002
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.2832 0.377 1
Chlamydia trachomatis biotin carboxylase 0.2571 0.3418 1
Echinococcus granulosus dihydrolipoyllysine residue acetyltransferase 0.026 0.029 0.029
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.2832 0.377 0.377
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.1007 0.1301 0.3415
Toxoplasma gondii dihydrolipoyllysine-residue succinyltransferase component of oxoglutarate dehydrogenase 0.026 0.029 0.027
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.1007 0.1301 0.1283
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.2832 0.377 0.377
Echinococcus multilocularis Biotin lipoyl attachment 0.026 0.029 0.029
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.064 0.0804 0.0529
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.7174 0.9648 1
Loa Loa (eye worm) hypothetical protein 0.026 0.029 0.0301
Trypanosoma brucei unspecified product 0.1862 0.2457 0.2232
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.1007 0.1301 0.3415
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.538 0.7219 1
Echinococcus granulosus dihydrolipoyllysine residue succinyltransferase 0.026 0.029 0.029
Schistosoma mansoni carbamoyl-phosphate synthetase 0.064 0.0804 0.0804
Toxoplasma gondii 2-oxo acid dehydrogenases acyltransferase (catalytic domain) domain-containing protein 0.026 0.029 0.027
Brugia malayi Carboxyl transferase domain containing protein 0.7174 0.9648 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0061 0.002 0.002
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.2832 0.377 1
Loa Loa (eye worm) hypothetical protein 0.026 0.029 0.0301
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.2832 0.377 0.3584
Leishmania major propionyl-coa carboxylase beta chain, putative 0.1007 0.1301 0.1283
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.1007 0.1301 0.1041
Leishmania major carbamoyl-phosphate synthase, putative 0.064 0.0804 0.0785
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.064 0.0804 0.1476
Echinococcus granulosus Biotin lipoyl attachment 0.026 0.029 0.029
Treponema pallidum pyruvate carboxylase subunit B 0.026 0.029 0.5
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.1007 0.1301 0.172
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.1007 0.1301 0.1283
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.2832 0.377 0.5922
Toxoplasma gondii pyruvate carboxylase 0.2832 0.377 0.3758
Brugia malayi Lipoamide acyltransferase component of branched-chain alpha-keto aciddehydrogenase complex, mitochondrial precursor 0.026 0.029 0.0301

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.