Detailed information for compound 1280124

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 470.857 | Formula: C19H25BrClN5S
  • H donors: 3 H acceptors: 1 LogP: 3.64 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCCCNC(=S)NCCCN(c1ccc(cn1)Br)Cc1ccc(cc1)Cl
  • InChi: 1S/C19H25BrClN5S/c20-16-5-8-18(25-13-16)26(14-15-3-6-17(21)7-4-15)12-2-11-24-19(27)23-10-1-9-22/h3-8,13H,1-2,9-12,14,22H2,(H2,23,24,27)
  • InChiKey: AFYANHAOQVXINA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0276 1
Echinococcus granulosus Aminotransferase class III 0.0025 0 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.2166 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.2166 1
Leishmania major hypothetical protein, conserved 0.003 0.0276 0.5
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0178 1 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0276 1
Echinococcus multilocularis ornithine aminotransferase 0.0025 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0178 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.0956 0.4415
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.2166 1
Brugia malayi hypothetical protein 0.003 0.0276 0.1273
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0025 0 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0276 1
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0178 1 1
Echinococcus granulosus ornithine aminotransferase 0.0025 0 0.5
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0025 0 0.5
Schistosoma mansoni hypothetical protein 0.004 0.0956 1
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0276 1
Mycobacterium tuberculosis Probable aminotransferase 0.0178 1 1
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0178 1 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0956 0.36
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0276 0.5
Loa Loa (eye worm) hypothetical protein 0.0058 0.2166 1
Echinococcus multilocularis ornithine aminotransferase 0.0025 0 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0276 0.5
Echinococcus multilocularis Aminotransferase class III 0.0025 0 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0276 0.5

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) = 20.16 uM PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.7828 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) = 44.969 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ] ChEMBL. No reference
Potency (functional) 56.2341 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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