Detailed information for compound 1207643

Basic information

Technical information
  • TDR Targets ID: 1207643
  • Name: SMR000371347
  • MW: 473.542 | Formula: C23H27N3O6S
  • H donors: 1 H acceptors: 5 LogP: 1.2 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(c(c1)S(=O)(=O)N(C)C)C)COC(=O)C1CC(=O)N(C1)Cc1ccccc1
  • InChi: 1S/C23H27N3O6S/c1-16-9-10-19(12-20(16)33(30,31)25(2)3)24-21(27)15-32-23(29)18-11-22(28)26(14-18)13-17-7-5-4-6-8-17/h4-10,12,18H,11,13-15H2,1-3H3,(H,24,27)
  • InChiKey: PHMDELLCJNIRTF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • T5254332
  • MLS000776312

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0265 0.1175 0.296
Plasmodium falciparum carbamoyl phosphate synthetase 0.0169 0.067 0.0742
Treponema pallidum pyruvate carboxylase subunit B 0.0069 0.0149 0.5
Leishmania major dihydrolipoamide branched chain transacylase, putative 0.0069 0.0149 0.0028
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0265 0.1175 0.1175
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0334 0.1532 1
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.1959 1 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.1695 0.8628 0.8628
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.0169 0.067 0.0742
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.0169 0.067 0.0529
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.0169 0.067 0.1543
Toxoplasma gondii dihydrolipoyllysine-residue succinyltransferase component of oxoglutarate dehydrogenase 0.0069 0.0149 0.0028
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.0265 0.1175 0.296
Mycobacterium ulcerans branched-chain alpha-keto acid dehydrogenase subunit E2 0.0069 0.0149 0.0078
Toxoplasma gondii pyruvate carboxylase 0.0746 0.368 0.3602
Mycobacterium ulcerans pyruvate carboxylase 0.0746 0.368 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1417 0.7179 1
Toxoplasma gondii dihydrolipoamide acyltransferase, putative 0.0069 0.0149 0.0028
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0265 0.1175 0.296
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E2 0.0069 0.0149 0.0028
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.0265 0.1175 0.2905
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0265 0.1175 0.296
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0746 0.368 1
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0265 0.1175 0.1066
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0069 0.0152 0.0003
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0746 0.368 1
Schistosoma mansoni microtubule-associated protein tau 0.1443 0.7311 0.7278
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.0265 0.1175 0.296
Chlamydia trachomatis biotin carboxylase 0.0677 0.3322 1
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0746 0.368 1
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.1959 1 1
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0746 0.368 0.368
Leishmania major 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.0069 0.0149 0.0028
Schistosoma mansoni pyruvate carboxylase 0.0746 0.368 0.3602
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0746 0.368 0.5922
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0746 0.368 0.3602
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0069 0.0152 0.0005
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0069 0.0152 0.0031
Echinococcus granulosus geminin 0.0178 0.0717 0.0717
Leishmania major dihydrolipoamide acetyltransferase precursor, putative 0.0069 0.0149 0.0028
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0069 0.0152 0.0003
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.0265 0.1175 0.3233
Echinococcus granulosus dihydrolipoyllysine residue acetyltransferase 0.0069 0.0149 0.0149
Schistosoma mansoni dihydrolipoamide succinyltransferase component of 2-oxoglutarate dehydrogenase 0.0069 0.0149 0.0028
Trypanosoma cruzi acetyl-CoA carboxylase 0.1213 0.6111 1
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.1959 1 1
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.0265 0.1175 0.2905
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1417 0.7179 1
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0265 0.1175 0.1066
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0265 0.1175 0.296
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0265 0.1175 0.172
Echinococcus multilocularis Biotin lipoyl attachment 0.0069 0.0149 0.0149
Schistosoma mansoni acetyl-CoA carboxylase 0.1959 1 1
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0169 0.067 0.0556
Echinococcus multilocularis dihydrolipoyllysine residue acetyltransferase 0.0069 0.0149 0.0149
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0746 0.368 0.3602
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0265 0.1175 0.296
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0746 0.368 0.3584
Echinococcus granulosus microtubule associated protein 2 0.1443 0.7311 0.7311
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0746 0.368 1
Leishmania major carbamoyl-phosphate synthase, putative 0.0169 0.067 0.0556
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.189 0.9642 1
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0069 0.0152 0.0031
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0746 0.368 1
Echinococcus granulosus dihydrolipoyllysine residue succinyltransferase 0.0069 0.0149 0.0149
Mycobacterium tuberculosis Probable branched-chain keto acid dehydrogenase E2 component BkdC 0.0069 0.0149 0.0078
Trypanosoma brucei acetyl-CoA carboxylase 0.1959 1 1
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.0265 0.1175 0.2905
Trypanosoma brucei unspecified product 0.049 0.2348 0.2232
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0746 0.368 0.5922
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0265 0.1175 0.172
Toxoplasma gondii carbamoylphosphate synthetase 0.0169 0.067 0.0556
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0265 0.1175 0.1066
Toxoplasma gondii biotin-requiring enzyme domain-containing protein 0.0069 0.0149 0.0028
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0265 0.1175 0.172
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0746 0.368 0.3584
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0069 0.0152 0.0005
Mycobacterium ulcerans dihydrolipoamide acetyltransferase 0.0069 0.0149 0.0078
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0069 0.0149 0.0028
Mycobacterium tuberculosis Biotinylated protein TB7.3 0.0069 0.0149 0.0078
Schistosoma mansoni hypothetical protein 0.0178 0.0717 0.0603
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0334 0.1532 0.5
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0069 0.0149 0.0028
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0746 0.368 0.368
Toxoplasma gondii 2-oxo acid dehydrogenases acyltransferase (catalytic domain) domain-containing protein 0.0069 0.0149 0.0028
Schistosoma mansoni dihydrolipoamide S-acetyltransferase 0.0069 0.0149 0.0028
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0746 0.368 1
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0169 0.067 0.0556
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.0169 0.067 0.0874
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0265 0.1175 0.2905
Schistosoma mansoni hypothetical protein 0.0178 0.0717 0.0603
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0746 0.368 1
Brugia malayi Carboxyl transferase domain containing protein 0.189 0.9642 1
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0069 0.0152 0.0003
Mycobacterium tuberculosis DlaT, dihydrolipoamide acyltransferase, E2 component of pyruvate dehydrogenase 0.0069 0.0149 0.0078
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0265 0.1175 0.296
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0063 0.0121 0.0121
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0063 0.0121 0.0121
Leishmania major dihydrolipoamide acetyltransferase precursorlike protein 0.0069 0.0149 0.0028
Leishmania major carboxylase, putative 0.0746 0.368 0.3602
Leishmania major acetyl-CoA carboxylase, putative 0.1959 1 1
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0265 0.1175 0.1041
Echinococcus multilocularis microtubule associated protein 2 0.1443 0.7311 0.7311
Echinococcus multilocularis dihydrolipoyllysine residue succinyltransferase 0.0069 0.0149 0.0149
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.0169 0.067 0.0874
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0265 0.1175 0.1066
Schistosoma mansoni aspartate carbamoyltransferase 0.0169 0.067 0.0556
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.0169 0.067 0.1476
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0069 0.0152 0.0152
Echinococcus granulosus Biotin lipoyl attachment 0.0069 0.0149 0.0149
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0746 0.368 0.3602
Echinococcus multilocularis geminin 0.0178 0.0717 0.0717
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0265 0.1175 0.1175
Mycobacterium ulcerans hypothetical protein 0.0069 0.0149 0.0078
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0069 0.0152 0.0152

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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.
 
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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