Detailed information for compound 1197224

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 621.449 | Formula: C27H28BrF3N6O3
  • H donors: 2 H acceptors: 5 LogP: 5.75 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(F)(F)F.CCC1Nc2ncnc(c2N(C1=O)Cc1ccc(cc1)Br)N1CCN(CC1)c1ccccc1
  • InChi: 1S/C25H27BrN6O.C2HF3O2/c1-2-21-25(33)32(16-18-8-10-19(26)11-9-18)22-23(29-21)27-17-28-24(22)31-14-12-30(13-15-31)20-6-4-3-5-7-20;3-2(4,5)1(6)7/h3-11,17,21H,2,12-16H2,1H3,(H,27,28,29);(H,6,7)
  • InChiKey: AOVJDERMOLTKBC-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 euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Escherichia coli beta-D-galactosidase Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis glycoside hydrolase, putative Get druggable targets OG5_132459 All targets in OG5_132459
Schistosoma mansoni hypothetical protein Get druggable targets OG5_132459 All targets in OG5_132459
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus neutral alpha glucosidase AB 0.0039 0.0368 0.0676
Brugia malayi Glycosyl hydrolases family 31 protein 0.0178 0.5194 0.669
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0039 0.0368 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0249 0.0418
Loa Loa (eye worm) intermediate filament protein 0.0029 0.0019 0.0024
Plasmodium vivax SET domain protein, putative 0.0036 0.0249 0.5
Echinococcus multilocularis neutral alpha glucosidase AB 0.0039 0.0368 0.0676
Loa Loa (eye worm) glycosyl hydrolase family 2 0.0069 0.1414 0.1823
Schistosoma mansoni hypothetical protein 0.0187 0.553 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1091 0.1386
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1091 0.1407
Schistosoma mansoni alpha-glucosidase 0.0153 0.4331 0.7824
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0203 0.0356
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0249 0.0418
Echinococcus granulosus lysosomal alpha glucosidase 0.0178 0.5194 1
Schistosoma mansoni hypothetical protein 0.0041 0.0427 0.0741
Brugia malayi Glycosyl hydrolases family 2, sugar binding domain containing protein 0.0069 0.1414 0.1803
Loa Loa (eye worm) beta-glucuronidase 0.0064 0.1227 0.1582
Trypanosoma brucei glucosidase, putative 0.0039 0.0368 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0427 0.0551
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0249 0.0445
Trichomonas vaginalis set domain proteins, putative 0.0286 0.8966 0.8927
Brugia malayi Glycosyl hydrolases family 31 protein 0.0039 0.0368 0.0452
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0039 0.0368 0.0475
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1091 0.1386
Loa Loa (eye worm) hypothetical protein 0.0029 0.0019 0.0024
Schistosoma mansoni alpha glucosidase 0.0039 0.0368 0.0634
Leishmania major alpha glucosidase II subunit, putative 0.0039 0.0368 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.7755 1
Trichomonas vaginalis beta-mannosidase, putative 0.0064 0.1227 0.0892
Onchocerca volvulus 0.0036 0.0249 0.0257
Brugia malayi manba-prov protein 0.0064 0.1227 0.1562
Brugia malayi Pre-SET motif family protein 0.0036 0.0249 0.0298
Loa Loa (eye worm) hypothetical protein 0.006 0.1091 0.1407
Trichomonas vaginalis beta-galactosidase, putative 0.0198 0.5884 0.5726
Loa Loa (eye worm) hypothetical protein 0.0036 0.0249 0.0321
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0368 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0249 0.0418
Echinococcus multilocularis lysosomal alpha glucosidase 0.0178 0.5194 1
Brugia malayi Beta-glucuronidase precursor 0.0064 0.1227 0.1562
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0368 0.5
Schistosoma mansoni beta-mannosidase 0.0064 0.1227 0.2193
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0249 0.0445
Entamoeba histolytica beta-galactosidase, putative 0.0134 0.3649 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0178 0.5194 0.6698
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0249 0.0418
Schistosoma mansoni alpha-glucosidase 0.0153 0.4331 0.7824
Onchocerca volvulus 0.0103 0.2579 0.2862
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0249 0.0445
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0427 0.0528
Onchocerca volvulus 0.0286 0.8966 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0029 0.0019 0.0024
Echinococcus multilocularis lysosomal alpha glucosidase 0.0178 0.5194 1
Trichomonas vaginalis conserved hypothetical protein 0.0198 0.5884 0.5726
Brugia malayi Pre-SET motif family protein 0.0251 0.7755 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.791 uM PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.5012 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.6169 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) 5.6234 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.0795 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) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 14.1254 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 29.0929 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) 29.0929 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) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 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) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) 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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