Detailed information for compound 1363772

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 477.527 | Formula: C23H27NO8S
  • H donors: 0 H acceptors: 4 LogP: 2.71 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1ccccc1S(=O)(=O)N1CCC(CC1)C(=O)OCc1cccc(c1OC)OC
  • InChi: 1S/C23H27NO8S/c1-29-19-9-6-7-17(21(19)30-2)15-32-22(25)16-11-13-24(14-12-16)33(27,28)20-10-5-4-8-18(20)23(26)31-3/h4-10,16H,11-15H2,1-3H3
  • InChiKey: CIUGMPGTINKTIQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
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
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.0463 0.0463
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.048 0.7043 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.0463 0.0463
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0253 0.3376 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0253 0.3376 0.3226
Schistosoma mansoni pyruvate carboxylase 0.0253 0.3376 0.3226
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.009 0.0751 0.1676
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0253 0.3376 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.009 0.0751 0.1676
Schistosoma mansoni bromodomain containing protein 0.0076 0.0532 0.0317
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0253 0.3376 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.0677 0.0657
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0664 1 1
Leishmania major acetyl-CoA carboxylase, putative 0.0664 1 1
Brugia malayi Bromodomain containing protein 0.0091 0.076 0.0746
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0113 0.1125 0.5
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.009 0.0751 0.1676
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.009 0.0751 0.1676
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.0641 0.9625 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0253 0.3376 0.3226
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.009 0.0751 0.1676
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0253 0.3376 0.3226
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0253 0.3376 0.5531
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0113 0.1125 0.5
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.009 0.0751 0.0751
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.009 0.0751 0.0541
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.048 0.7043 1
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.009 0.0751 0.1676
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.009 0.0751 0.0927
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0253 0.3376 0.3376
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.009 0.0751 0.0927
Chlamydia trachomatis biotin carboxylase 0.023 0.3001 1
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.009 0.0751 0.0541
Trypanosoma brucei acetyl-CoA carboxylase 0.0664 1 1
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.009 0.0751 0.0541
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0664 1 1
Toxoplasma gondii pyruvate carboxylase 0.0253 0.3376 0.3226
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0253 0.3376 1
Trypanosoma cruzi acetyl-CoA carboxylase 0.0411 0.5925 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0253 0.3376 0.5531
Leishmania major carboxylase, putative 0.0253 0.3376 0.3226
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0253 0.3376 0.3226
Schistosoma mansoni acetyl-CoA carboxylase 0.0664 1 1
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0253 0.3376 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.0131 0.0087
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.009 0.0751 0.1676
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0664 1 1
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.009 0.0751 0.0751
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0253 0.3376 0.3226
Brugia malayi Carboxyl transferase domain containing protein 0.0641 0.9625 1
Trypanosoma brucei unspecified product 0.0166 0.198 0.1798
Mycobacterium ulcerans pyruvate carboxylase 0.0253 0.3376 1
Leishmania major propionyl-coa carboxylase beta chain, putative 0.009 0.0751 0.0541
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.009 0.0751 0.0927
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0253 0.3376 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0094 0.0048
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0253 0.3376 0.3376
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.009 0.0751 0.0541
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0253 0.3376 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.8184 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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