Detailed information for compound 179503

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 468.284 | Formula: C21H19Cl2NO7
  • H donors: 2 H acceptors: 5 LogP: 4.13 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N[C@@H]([C@H](C(=O)O)C)C(=O)COC(=O)c1c(Cl)cccc1Cl)OCc1ccccc1
  • InChi: 1S/C21H19Cl2NO7/c1-12(19(26)27)18(24-21(29)31-10-13-6-3-2-4-7-13)16(25)11-30-20(28)17-14(22)8-5-9-15(17)23/h2-9,12,18H,10-11H2,1H3,(H,24,29)(H,26,27)/t12-,18+/m1/s1
  • InChiKey: NEBZPOJAJPBLQF-XIKOKIGWSA-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
Trichomonas vaginalis glucosylceramidase, putative 0.0252 0.0167 1
Brugia malayi MH2 domain containing protein 0.0116 0.0036 0.0037
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.1402 0.1288 0.2905
Leishmania major carboxylase, putative 0.394 0.3761 0.3584
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0891 0.079 0.0588
Trichomonas vaginalis glucosylceramidase, putative 0.0174 0.0092 0.1027
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0362 0.0275 0.0062
Brugia malayi dihydrolipoamide S-acetyltransferase precursor, putative 0.0362 0.0275 0.0285
Echinococcus multilocularis dihydrolipoyllysine residue acetyltransferase 0.0362 0.0275 0.0062
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.1402 0.1288 0.2905
Leishmania major carbamoyl-phosphate synthase, putative 0.0891 0.079 0.0529
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.03 0.0215 0.0186
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.7486 0.7215 1
Schistosoma mansoni acetyl-CoA carboxylase 1.0344 1 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.1402 0.1288 0.2905
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.1764 0.1641 0.5
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0252 0.0167 0.0174
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.1402 0.1288 0.172
Trichomonas vaginalis glucosylceramidase, putative 0.0252 0.0167 1
Brugia malayi Carboxyl transferase domain containing protein 0.9982 0.9647 1
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.394 0.3761 1
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.0891 0.079 0.0529
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0891 0.079 0.0588
Echinococcus multilocularis dihydrolipoyllysine residue succinyltransferase 0.0362 0.0275 0.0062
Treponema pallidum pyruvate carboxylase subunit B 0.0362 0.0275 0.5
Schistosoma mansoni pyruvate carboxylase 0.394 0.3761 0.3624
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.394 0.3761 1
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.1402 0.1288 0.1097
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.0891 0.079 0.0874
Schistosoma mansoni dihydrolipoamide S-acetyltransferase 0.0362 0.0275 0.0062
Trichomonas vaginalis glucosylceramidase, putative 0.0252 0.0167 1
Entamoeba histolytica acetyl-coA carboxylase, putative 0.1764 0.1641 0.5
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.1402 0.1288 0.172
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.1402 0.1288 0.1097
Echinococcus granulosus dihydrolipoyllysine residue succinyltransferase 0.0362 0.0275 0.0062
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.394 0.3761 0.3624
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.1402 0.1288 0.1041
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.1402 0.1288 0.1041
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.1402 0.1288 0.2905
Toxoplasma gondii acetyl-coA carboxylase ACC2 1.0344 1 1
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0362 0.0275 0.0062
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.394 0.3761 0.5922
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.9982 0.9647 1
Brugia malayi Dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, mitochondrial precursor, puta 0.0362 0.0275 0.0285
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.394 0.3761 1
Trypanosoma cruzi acetyl-CoA carboxylase 0.6404 0.6161 1
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.394 0.3761 0.3584
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.394 0.3761 0.3584
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.1402 0.1288 0.2905
Trypanosoma brucei acetyl-CoA carboxylase 1.0344 1 1
Echinococcus multilocularis Biotin lipoyl attachment 0.0362 0.0275 0.0062
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.1402 0.1288 0.172
Trichomonas vaginalis glucosylceramidase, putative 0.0252 0.0167 1
Loa Loa (eye worm) hypothetical protein 0.0362 0.0275 0.0249
Leishmania major propionyl-coa carboxylase beta chain, putative 0.1402 0.1288 0.1041
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.1402 0.1288 0.1041
Mycobacterium ulcerans pyruvate carboxylase 0.394 0.3761 1
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.1402 0.1288 0.2905
Leishmania major acetyl-CoA carboxylase, putative 1.0344 1 1
Onchocerca volvulus Glucosylceramidase homolog 0.0165 0.0083 0.5
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.394 0.3761 0.3584
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.1402 0.1288 0.2905
Trichomonas vaginalis glucosylceramidase, putative 0.0174 0.0092 0.1027
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.0891 0.079 0.0742
Trichomonas vaginalis glucosylceramidase, putative 0.0252 0.0167 1
Trichomonas vaginalis glucosylceramidase, putative 0.0252 0.0167 1
Loa Loa (eye worm) hypothetical protein 0.0362 0.0275 0.0249
Chlamydia trachomatis biotin carboxylase 0.3578 0.3408 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.394 0.3761 0.3624
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.394 0.3761 1
Schistosoma mansoni dihydrolipoamide succinyltransferase component of 2-oxoglutarate dehydrogenase 0.0362 0.0275 0.0062
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.394 0.3761 0.3624
Toxoplasma gondii pyruvate carboxylase 0.394 0.3761 0.3584
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.1402 0.1288 0.2905
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 1.0344 1 1
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.1402 0.1288 0.3233
Trypanosoma brucei unspecified product 0.259 0.2446 0.2232
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.394 0.3761 1
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.1402 0.1288 0.2905
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.394 0.3761 1
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.1402 0.1288 0.2905
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.0891 0.079 0.1476
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.0891 0.079 0.1476
Echinococcus granulosus Biotin lipoyl attachment 0.0362 0.0275 0.0062
Echinococcus granulosus dihydrolipoyllysine residue acetyltransferase 0.0362 0.0275 0.0062
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.394 0.3761 1
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.394 0.3761 0.3624
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.394 0.3761 0.5922
Brugia malayi Lipoamide acyltransferase component of branched-chain alpha-keto aciddehydrogenase complex, mitochondrial precursor 0.0362 0.0275 0.0285
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.1402 0.1288 0.2905
Toxoplasma gondii carbamoylphosphate synthetase 0.0891 0.079 0.0529
Schistosoma mansoni aspartate carbamoyltransferase 0.0891 0.079 0.0588
Loa Loa (eye worm) hypothetical protein 0.0362 0.0275 0.0249
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.7486 0.7215 1
Toxoplasma gondii acetyl-CoA carboxylase ACC1 1.0344 1 1
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.1402 0.1288 0.1097
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.0891 0.079 0.0874
Plasmodium falciparum carbamoyl phosphate synthetase 0.0891 0.079 0.0742
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0252 0.0167 0.0137
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.1402 0.1288 0.2905

Activities

Activity type Activity value Assay description Source Reference
k obs / 1 (binding) < 1000 M-1 s-1 Inhibition of IL-1 beta converting enzyme ChEMBL. No reference
k obs / 1 (binding) < 1000 M-1 s-1 Inhibition of IL-1 beta converting enzyme ChEMBL. No reference

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

No literature references available for this target.

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