Detailed information for compound 1378229

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 407.438 | Formula: C19H21NO7S
  • H donors: 1 H acceptors: 4 LogP: 2.06 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(OC)ccc1C(=O)COC(=O)CCNS(=O)(=O)c1ccccc1
  • InChi: 1S/C19H21NO7S/c1-25-14-8-9-16(18(12-14)26-2)17(21)13-27-19(22)10-11-20-28(23,24)15-6-4-3-5-7-15/h3-9,12,20H,10-11,13H2,1-2H3
  • InChiKey: OTIRHJUOKJVODH-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 polymerase (DNA directed), eta Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Leishmania mexicana DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Toxoplasma gondii ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni DNA polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus multilocularis dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Cryptosporidium parvum DinB/family X-type DNA polymerase Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128521 All targets in OG5_128521
Neospora caninum Pc21g17280 protein, related Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma congolense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Brugia malayi ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei gambiense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
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
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0793 0.2424
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0793 0.5
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0793 0.0793
Leishmania major hypothetical protein, conserved 0.0043 0.0793 0.2424
Leishmania major prefoldin subunit, putative 0.0107 0.3271 1
Mycobacterium leprae Probable lipase LipE 0.0043 0.0793 0.5
Plasmodium vivax prefoldin subunit 6, putative 0.0107 0.3271 1
Mycobacterium tuberculosis Conserved protein 0.0043 0.0793 0.0793
Loa Loa (eye worm) hypothetical protein 0.0043 0.0793 0.2424
Echinococcus granulosus dna polymerase eta 0.0054 0.1209 0.3696
Trichomonas vaginalis conserved hypothetical protein 0.0107 0.3271 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0793 0.0793
Brugia malayi ImpB/MucB/SamB family protein 0.0054 0.1209 0.3696
Mycobacterium ulcerans hypothetical protein 0.0043 0.0793 1
Giardia lamblia Hypothetical protein 0.0107 0.3271 1
Onchocerca volvulus 0.0043 0.0793 0.5
Leishmania major DNA polymerase eta, putative 0.0038 0.0577 0.1765
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0793 0.2424
Toxoplasma gondii prefoldin subunit 6, putative 0.0107 0.3271 1
Schistosoma mansoni DNA polymerase eta 0.0054 0.1209 0.3696
Plasmodium falciparum prefoldin subunit 6, putative 0.0107 0.3271 0.5
Trichomonas vaginalis esterase, putative 0.0043 0.0793 0.2424
Mycobacterium tuberculosis Conserved protein 0.0043 0.0793 0.0793
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0793 1
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0793 0.0793
Loa Loa (eye worm) hypothetical protein 0.0043 0.0793 0.2424
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0793 0.2424
Brugia malayi beta-lactamase family protein 0.0043 0.0793 0.2424
Brugia malayi KE2 family protein 0.0107 0.3271 1
Leishmania major DNA polymerase eta, putative 0.0054 0.1209 0.3696
Toxoplasma gondii ABC1 family protein 0.0043 0.0793 0.08
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0793 0.2424
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0793 0.0793
Trypanosoma brucei prefoldin subunit, putative 0.0107 0.3271 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0793 0.2424
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0793 0.2424
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0793 0.0793
Mycobacterium tuberculosis Conserved protein 0.0043 0.0793 0.0793
Mycobacterium ulcerans beta-lactamase 0.0043 0.0793 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0793 0.2424
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0793 0.2424
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0793 0.2424
Schistosoma mansoni hypothetical protein 0.0107 0.3271 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0054 0.1209 0.3696
Echinococcus multilocularis prefoldin subunit 6 0.0107 0.3271 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0793 0.2424
Mycobacterium ulcerans lipase LipD 0.0043 0.0793 1
Trypanosoma cruzi prefoldin subunit, putative 0.0107 0.3271 1
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0793 0.0793
Brugia malayi beta-lactamase family protein 0.0043 0.0793 0.2424
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0793 0.2424
Loa Loa (eye worm) hypothetical protein 0.0043 0.0793 0.2424
Entamoeba histolytica prefoldin subunit 6, putative 0.0107 0.3271 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0793 0.2424
Loa Loa (eye worm) hypothetical protein 0.0043 0.0793 0.2424
Trypanosoma cruzi prefoldin subunit, putative 0.0107 0.3271 1
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0793 0.2424
Trypanosoma cruzi DNA polymerase eta, putative 0.0038 0.0577 0.1765
Loa Loa (eye worm) hypothetical protein 0.0107 0.3271 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.1209 0.3696
Echinococcus granulosus prefoldin subunit 6 0.0107 0.3271 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0793 0.2424
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0793 1
Echinococcus multilocularis dna polymerase eta 0.0054 0.1209 0.3696
Loa Loa (eye worm) beta-lactamase 0.0043 0.0793 0.2424
Trypanosoma brucei DNA polymerase eta, putative 0.0054 0.1209 0.3696
Onchocerca volvulus 0.0043 0.0793 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0793 0.2424
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0793 0.2424
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0793 0.0793
Onchocerca volvulus 0.0043 0.0793 0.5
Brugia malayi beta-lactamase 0.0043 0.0793 0.2424

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.5623 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) 0.9285 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 14.1254 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 23.9341 uM PUBCHEM_BIOASSAY: qHTS Assay to Find Inhibitors of T. brucei phosphofructokinase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488768, AID492961] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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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