Detailed information for compound 1429468

Basic information

Technical information
  • TDR Targets ID: 1429468
  • Name: MLS000772789
  • MW: 457.521 | Formula: C18H23N3O7S2
  • H donors: 0 H acceptors: 5 LogP: 1.27 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(cc(c1OC)OC)c1nnc(o1)SCC(=O)N(C1CCS(=O)(=O)C1)C
  • InChi: 1S/C18H23N3O7S2/c1-21(12-5-6-30(23,24)10-12)15(22)9-29-18-20-19-17(28-18)11-7-13(25-2)16(27-4)14(8-11)26-3/h7-8,12H,5-6,9-10H2,1-4H3
  • InChiKey: BRLYGQPULNPEAN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • SMR000377288
  • T5234620

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
Brugia malayi MH2 domain containing protein 0.0232 0.1443 0.1971
Mycobacterium ulcerans esterase/lipase LipP 0.0041 0.0037 1
Schistosoma mansoni tar DNA-binding protein 0.0072 0.0265 0.0448
Brugia malayi TAR-binding protein 0.0072 0.0265 0.0327
Mycobacterium tuberculosis Probable esterase LipL 0.0041 0.0037 0.0221
Loa Loa (eye worm) hypothetical protein 0.0041 0.0037 0.004
Toxoplasma gondii RNA-directed DNA polymerase 0.038 0.2539 1
Brugia malayi beta-lactamase family protein 0.0041 0.0037 0.0008
Brugia malayi RNA binding protein 0.0072 0.0265 0.0327
Loa Loa (eye worm) hypothetical protein 0.0041 0.0037 0.004
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.0037 0.0011
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0041 0.0037 0.0221
Loa Loa (eye worm) hypothetical protein 0.0041 0.0037 0.004
Mycobacterium leprae conserved hypothetical protein 0.0041 0.0037 1
Schistosoma mansoni tar DNA-binding protein 0.0072 0.0265 0.0448
Leishmania major telomerase reverse transcriptase, putative 0.038 0.2539 1
Loa Loa (eye worm) hypothetical protein 0.0162 0.0931 0.6371
Mycobacterium tuberculosis Conserved protein 0.0041 0.0037 0.0221
Mycobacterium tuberculosis Conserved protein 0.0041 0.0037 0.0221
Loa Loa (eye worm) hypothetical protein 0.0041 0.0037 0.004
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.0037 0.0011
Loa Loa (eye worm) MH2 domain-containing protein 0.0232 0.1443 1
Schistosoma mansoni tar DNA-binding protein 0.0072 0.0265 0.0448
Trichomonas vaginalis penicillin-binding protein, putative 0.0041 0.0037 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0041 0.0037 0.0008
Toxoplasma gondii ABC1 family protein 0.0041 0.0037 0.0023
Leishmania major hypothetical protein, conserved 0.0041 0.0037 0.0023
Mycobacterium ulcerans lipase LipD 0.0041 0.0037 1
Mycobacterium tuberculosis Conserved protein 0.0041 0.0037 0.0221
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0261 0.166 1
Mycobacterium ulcerans hypothetical protein 0.0041 0.0037 1
Trypanosoma brucei hypothetical protein, conserved 0.0041 0.0037 0.0023
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0037 1
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0037 0.0023
Mycobacterium tuberculosis Probable hydrolase 0.0041 0.0037 0.0221
Loa Loa (eye worm) RNA binding protein 0.0072 0.0265 0.1659
Schistosoma mansoni tar DNA-binding protein 0.0072 0.0265 0.0448
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0037 0.0023
Trypanosoma brucei telomerase reverse transcriptase 0.038 0.2539 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0041 0.0037 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0072 0.0265 0.1659
Loa Loa (eye worm) hypothetical protein 0.0162 0.0931 0.6371
Echinococcus multilocularis beta LACTamase domain containing family member 0.0041 0.0037 0.0011
Entamoeba histolytica myo-inositol monophosphatase, putative 0.004 0.0031 0.5
Loa Loa (eye worm) TAR-binding protein 0.0072 0.0265 0.1659
Echinococcus granulosus tar DNA binding protein 0.0072 0.0265 0.0448
Mycobacterium ulcerans beta-lactamase 0.0041 0.0037 1
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0037 1
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.038 0.2539 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0041 0.0037 0.004
Mycobacterium leprae Probable lipase LipE 0.0041 0.0037 1
Mycobacterium tuberculosis Probable lipase LipD 0.0041 0.0037 0.0221
Loa Loa (eye worm) beta-lactamase 0.0041 0.0037 0.004
Loa Loa (eye worm) hypothetical protein 0.0041 0.0037 0.004
Echinococcus granulosus muscleblind protein 0.0162 0.0931 0.1722
Brugia malayi beta-lactamase family protein 0.0041 0.0037 0.0008
Mycobacterium tuberculosis Probable lipase LipE 0.0041 0.0037 0.0221
Trichomonas vaginalis esterase, putative 0.0041 0.0037 1
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.004 0.0031 0.5
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0041 0.0037 0.0221
Echinococcus multilocularis muscleblind protein 0.0162 0.0931 0.1722
Plasmodium vivax telomerase reverse transcriptase, putative 0.038 0.2539 1
Echinococcus granulosus microtubule associated protein 2 0.0749 0.5258 1
Echinococcus multilocularis microtubule associated protein 2 0.0749 0.5258 1
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.038 0.2539 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0037 0.004
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0041 0.0037 0.0221
Schistosoma mansoni tar DNA-binding protein 0.0072 0.0265 0.0448
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0041 0.0037 1
Giardia lamblia Telomerase catalytic subunit 0.038 0.2539 0.5
Echinococcus multilocularis muscleblind protein 1 0.0162 0.0931 0.1722
Loa Loa (eye worm) transcription factor SMAD2 0.0232 0.1443 1
Brugia malayi RNA recognition motif domain containing protein 0.0072 0.0265 0.0327
Brugia malayi Muscleblind-like protein 0.0162 0.0931 0.1256
Brugia malayi beta-lactamase 0.0041 0.0037 0.0008
Brugia malayi Telomerase reverse transcriptase 0.1012 0.7196 1
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0037 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0041 0.0037 0.0011
Schistosoma mansoni microtubule-associated protein tau 0.0749 0.5258 1
Echinococcus multilocularis tar DNA binding protein 0.0072 0.0265 0.0448
Plasmodium falciparum telomerase reverse transcriptase 0.038 0.2539 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 30.8079 uM PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1: THP1 Hit Validation. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS Assay for Inhibitors of Human alpha-Galactosidase at pH 4.5. (Class of assay: confirmatory) 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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