Detailed information for compound 1425278

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 468.544 | Formula: C20H24N2O7S2
  • H donors: 2 H acceptors: 6 LogP: 1.21 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(COC(=O)CCS(=O)(=O)c1ccc(cc1)C)NCCc1ccc(cc1)S(=O)(=O)N
  • InChi: 1S/C20H24N2O7S2/c1-15-2-6-17(7-3-15)30(25,26)13-11-20(24)29-14-19(23)22-12-10-16-4-8-18(9-5-16)31(21,27)28/h2-9H,10-14H2,1H3,(H,22,23)(H2,21,27,28)
  • InChiKey: DCKQKPFMWWJPTJ-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 l(3)mbt-like 1 (Drosophila) Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni hypothetical protein Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma japonicum Lethal(3)malignant brain tumor-like 3 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma japonicum Lethal(3)malignant brain tumor-like 4 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Echinococcus multilocularis endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Echinococcus granulosus endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
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 mothers against decapentaplegic 5 0.0083 0.0193 0.0501
Echinococcus granulosus TGF beta signal transducer SmadC 0.0083 0.0193 0.0501
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0142 0.0639 0.0729
Schistosoma mansoni tar DNA-binding protein 0.0569 0.3856 1
Echinococcus multilocularis smad 0.0083 0.0193 0.0501
Loa Loa (eye worm) MH2 domain-containing protein 0.0083 0.0193 0.022
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0227 0.1277 0.3311
Schistosoma mansoni tar DNA-binding protein 0.0569 0.3856 1
Echinococcus granulosus histone acetyltransferase MYST2 0.0066 0.006 0.0156
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0081 0.0176 0.5
Brugia malayi MH1 domain containing protein 0.0083 0.0193 0.022
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0181 0.093 0.2413
Echinococcus granulosus tar DNA binding protein 0.0569 0.3856 1
Loa Loa (eye worm) transcription factor SMAD2 0.1221 0.8772 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0181 0.093 0.2413
Onchocerca volvulus 0.0312 0.1919 1
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0066 0.006 0.0156
Brugia malayi RNA recognition motif domain containing protein 0.0569 0.3856 0.4395
Echinococcus granulosus mothers against decapentaplegic 5 0.0083 0.0193 0.0501
Giardia lamblia DNA repair protein RAD52 0.1384 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0308 0.1885 0.2149
Brugia malayi RNA binding protein 0.0569 0.3856 0.4395
Brugia malayi hypothetical protein 0.0181 0.093 0.106
Loa Loa (eye worm) MH1 domain-containing protein 0.0083 0.0193 0.022
Loa Loa (eye worm) pigment dispersing factor receptor c 0.045 0.2959 0.3373
Schistosoma mansoni tar DNA-binding protein 0.0569 0.3856 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0569 0.3856 0.4395
Brugia malayi hypothetical protein 0.0312 0.1919 0.2188
Echinococcus granulosus GPCR family 2 0.0142 0.0639 0.1658
Schistosoma mansoni smad1 5 8 and 0.0083 0.0193 0.0501
Brugia malayi MH2 domain containing protein 0.0083 0.0193 0.022
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0081 0.0176 0.5
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0227 0.1277 0.3311
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0081 0.0176 0.5
Loa Loa (eye worm) Smad1 0.0083 0.0193 0.022
Schistosoma mansoni smad 0.0083 0.0193 0.0501
Brugia malayi Latrophilin receptor protein 2 0.0142 0.0639 0.0729
Echinococcus granulosus Smad4 0.0083 0.0193 0.0501
Echinococcus multilocularis histone acetyltransferase MYST2 0.0066 0.006 0.0156
Echinococcus granulosus smad 0.0083 0.0193 0.0501
Loa Loa (eye worm) hypothetical protein 0.0081 0.0176 0.0201
Schistosoma mansoni hypothetical protein 0.0181 0.093 0.2413
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0081 0.0176 0.5
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0081 0.0176 0.5
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0066 0.006 0.0156
Schistosoma mansoni smad1 5 8 and 0.0083 0.0193 0.0501
Brugia malayi Probable ClpP-like protease 0.0081 0.0176 0.0201
Loa Loa (eye worm) hypothetical protein 0.045 0.2959 0.3373
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0081 0.0176 0.5
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0083 0.0193 0.0501
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0081 0.0176 0.5
Brugia malayi MH1 domain containing protein 0.0083 0.0193 0.022
Loa Loa (eye worm) hypothetical protein 0.0142 0.0639 0.0729
Loa Loa (eye worm) hypothetical protein 0.0066 0.006 0.0069
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0081 0.0176 0.5
Schistosoma mansoni hypothetical protein 0.0142 0.0639 0.1658
Schistosoma mansoni hypothetical protein 0.0142 0.0639 0.1658
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0081 0.0176 0.0458
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0081 0.0176 0.0458
Entamoeba histolytica Rad52/22 family double-strand break repair protein, putative 0.0394 0.2535 0.1769
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0083 0.0193 0.0501
Brugia malayi TAR-binding protein 0.0569 0.3856 0.4395
Brugia malayi latrophilin 2 splice variant baaae 0.0308 0.1885 0.2149
Loa Loa (eye worm) TAR-binding protein 0.0569 0.3856 0.4395
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0142 0.0639 0.1658
Loa Loa (eye worm) MBCTL1 0.0066 0.006 0.0069
Schistosoma mansoni tar DNA-binding protein 0.0569 0.3856 1
Brugia malayi MH2 domain containing protein 0.1221 0.8772 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0142 0.0639 0.1658
Loa Loa (eye worm) hypothetical protein 0.0312 0.1919 0.2188
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0142 0.0639 0.1658
Loa Loa (eye worm) MH2 domain-containing protein 0.1221 0.8772 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0081 0.0176 0.5
Echinococcus multilocularis tar DNA binding protein 0.0569 0.3856 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.045 0.2959 0.3373
Brugia malayi MH2 domain containing protein 0.0083 0.0193 0.022
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0081 0.0176 0.5
Brugia malayi Smad1 0.0083 0.0193 0.022
Schistosoma mansoni hypothetical protein 0.0142 0.0639 0.1658
Loa Loa (eye worm) RNA binding protein 0.0569 0.3856 0.4395
Schistosoma mansoni hypothetical protein 0.0308 0.1885 0.4889
Loa Loa (eye worm) latrophilin receptor protein 2 0.0142 0.0639 0.0729
Schistosoma mansoni peptidase Clp (S14 family) 0.0081 0.0176 0.0458
Entamoeba histolytica hypothetical protein 0.0394 0.2535 0.1769
Echinococcus multilocularis GPCR, family 2 0.0142 0.0639 0.1658
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0081 0.0176 0.5
Schistosoma mansoni tar DNA-binding protein 0.0569 0.3856 1
Schistosoma mansoni transcription factor LCR-F1 0.0181 0.093 0.2413
Brugia malayi Calcitonin receptor-like protein seb-1 0.045 0.2959 0.3373
Echinococcus multilocularis Smad4 0.0083 0.0193 0.0501
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0066 0.006 0.0069
Schistosoma mansoni myelin transcription factor 1 myt1 0.0066 0.006 0.0156
Schistosoma mansoni hypothetical protein 0.035 0.2205 0.5719
Schistosoma mansoni hypothetical protein 0.0142 0.0639 0.1658
Schistosoma mansoni Smad4 0.0083 0.0193 0.0501
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0142 0.0639 0.1658
Schistosoma mansoni smad1 5 8 and 0.0083 0.0193 0.0501

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.1 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) 18.526 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) 28.1838 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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