Detailed information for compound 1498012

Basic information

Technical information
  • TDR Targets ID: 1498012
  • Name: NCGC00122864-01
  • MW: 441.57 | Formula: C21H23N5O2S2
  • H donors: 0 H acceptors: 5 LogP: 4.44 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(c1ccc(cc1)S(=O)(=O)c1nnn2c1nc(N1CCCCC1)c1c2ccs1)C
  • InChi: 1S/C21H23N5O2S2/c1-14(2)15-6-8-16(9-7-15)30(27,28)21-20-22-19(25-11-4-3-5-12-25)18-17(10-13-29-18)26(20)24-23-21/h6-10,13-14H,3-5,11-12H2,1-2H3
  • InChiKey: WWALMZKXNZABAU-UHFFFAOYSA-N  

Network

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Synonyms

  • E565-0372

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ubiquitin specific peptidase 1 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0286 0.0584 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0286 0.0584 0.0681
Loa Loa (eye worm) hypothetical protein 0.0286 0.0584 0.5
Loa Loa (eye worm) hypothetical protein 0.0286 0.0584 0.5
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0286 0.0584 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0286 0.0584 0.0681
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.2172 1 1
Mycobacterium ulcerans protoporphyrinogen oxidase 0.2172 1 1
Mycobacterium tuberculosis Probable protoporphyrinogen oxidase HemY (protoporphyrinogen-IX oxidase) (protoporphyrinogenase) (PPO) 0.1886 0.8573 1
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0286 0.0584 0.5
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.2172 1 0.5
Echinococcus multilocularis protoporphyrinogen oxidase 0.2172 1 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0286 0.0584 0.5
Onchocerca volvulus 0.0286 0.0584 0.5
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0286 0.0584 0.5
Brugia malayi amine oxidase, flavin-containing family protein 0.0286 0.0584 0.5
Plasmodium falciparum protoporphyrinogen oxidase 0.0286 0.0584 0.5
Echinococcus granulosus protoporphyrinogen oxidase 0.1886 0.8573 1
Leishmania major UDP-galactopyranose mutase 0.0286 0.0584 0.5
Loa Loa (eye worm) hypothetical protein 0.0286 0.0584 0.5
Toxoplasma gondii histone lysine-specific demethylase 0.0286 0.0584 0.5
Plasmodium vivax hypothetical protein, conserved 0.0286 0.0584 0.5
Brugia malayi hypothetical protein 0.0286 0.0584 0.5
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0286 0.0584 0.5
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0286 0.0584 0.0584
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0286 0.0584 0.5
Schistosoma mansoni amine oxidase 0.0286 0.0584 0.0584
Loa Loa (eye worm) hypothetical protein 0.0286 0.0584 0.5
Schistosoma mansoni amine oxidase 0.0286 0.0584 0.0584
Plasmodium vivax hypothetical protein, conserved 0.0286 0.0584 0.5
Loa Loa (eye worm) hypothetical protein 0.0286 0.0584 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0286 0.0584 0.5
Echinococcus multilocularis 0.0286 0.0584 0.0584
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0286 0.0584 0.0584
Brugia malayi SWIRM domain containing protein 0.0286 0.0584 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 32.6427 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 44.6684 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
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of mutant isocitrate dehydrogenase 1 (IDH1): qHTS. (Class of assay: confirmatory) 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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