Detailed information for compound 1530284

Basic information

Technical information
  • TDR Targets ID: 1530284
  • Name: T5808952
  • MW: 464.355 | Formula: C15H18BrN3O5S2
  • H donors: 0 H acceptors: 5 LogP: 1.73 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(cc1)S(=O)(=O)n1nc(c(c1C)S(=O)(=O)N1CCOCC1)C
  • InChi: 1S/C15H18BrN3O5S2/c1-11-15(26(22,23)18-7-9-24-10-8-18)12(2)19(17-11)25(20,21)14-5-3-13(16)4-6-14/h3-6H,7-10H2,1-2H3
  • InChiKey: XYYLSDAMSAYTSM-UHFFFAOYSA-N  

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 geminin, DNA replication inhibitor 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
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0113 0.3933 0.5
Loa Loa (eye worm) hypothetical protein 0.0103 0.3329 0.3329
Schistosoma mansoni hypothetical protein 0.0055 0.023 0.023
Loa Loa (eye worm) hypothetical protein 0.0158 0.678 0.678
Loa Loa (eye worm) hypothetical protein 0.0158 0.678 0.678
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0105 0.345 0.345
Loa Loa (eye worm) hypothetical protein 0.0158 0.678 0.678
Loa Loa (eye worm) hypothetical protein 0.0154 0.655 0.655
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0209 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.973 0.973
Leishmania major serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 0.0113 0.3933 0.5
Mycobacterium leprae probable zinc metalloprotease 0.0209 1 0.5
Schistosoma mansoni family S10 non-peptidase homologue (S10 family) 0.0113 0.3933 0.3933
Loa Loa (eye worm) hypothetical protein 0.0154 0.655 0.655
Brugia malayi Serine carboxypeptidase F41C3.5 precursor 0.0113 0.3933 0.3933
Schistosoma mansoni hypothetical protein 0.0055 0.023 0.023
Loa Loa (eye worm) hypothetical protein 0.0209 1 1
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0113 0.3933 0.5
Mycobacterium ulcerans zinc metalloprotease 0.0209 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0158 0.678 0.678
Echinococcus granulosus geminin 0.0205 0.973 0.9601
Echinococcus granulosus endothelin converting enzyme 1 0.0209 1 1
Loa Loa (eye worm) hypothetical protein 0.0209 1 1
Loa Loa (eye worm) peptidase family M13 containing protein 0.0154 0.655 0.655
Loa Loa (eye worm) hypothetical protein 0.0113 0.3933 0.3933
Loa Loa (eye worm) hypothetical protein 0.0154 0.655 0.655
Schistosoma mansoni Nep2 peptidase (M13 family) 0.0105 0.345 0.345
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0113 0.3933 0.5
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0105 0.345 0.345
Schistosoma mansoni neprilysin 0.0055 0.023 0.023
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0113 0.3933 0.5
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0209 1 1
Schistosoma mansoni neprilysin-2 (M13 family) 0.0105 0.345 0.345
Loa Loa (eye worm) hypothetical protein 0.0158 0.678 0.678
Toxoplasma gondii peptidase family M13 protein 0.0209 1 0.5
Loa Loa (eye worm) peptidase family M13 containing protein 0.0154 0.655 0.655
Schistosoma mansoni family S10 unassigned peptidase (S10 family) 0.0113 0.3933 0.3933
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0105 0.345 0.345
Onchocerca volvulus Uncharacterized serine carboxypeptidase homolog 0.0113 0.3933 1
Schistosoma mansoni hypothetical protein 0.0205 0.973 0.973
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0113 0.3933 0.5
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0113 0.3933 0.5
Schistosoma mansoni hypothetical protein 0.0055 0.023 0.023
Loa Loa (eye worm) hypothetical protein 0.0154 0.655 0.655
Echinococcus granulosus lysosomal protective protein 0.0113 0.3933 0.1044
Schistosoma mansoni hypothetical protein 0.0055 0.023 0.023
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0113 0.3933 0.5
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0055 0.023 0.023
Loa Loa (eye worm) hypothetical protein 0.0209 1 1
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.0209 1 0.5
Echinococcus multilocularis endothelin converting enzyme 1 0.0209 1 1
Schistosoma mansoni hypothetical protein 0.0055 0.023 0.023
Echinococcus multilocularis lysosomal protective protein 0.0113 0.3933 0.1044
Loa Loa (eye worm) hypothetical protein 0.0158 0.678 0.678
Echinococcus multilocularis geminin 0.0205 0.973 0.9601
Schistosoma mansoni hypothetical protein 0.0055 0.023 0.023

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.6513 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) 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) 29.081 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] 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) 79.4328 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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