Detailed information for compound 1546587

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 756.252 | Formula: C34H46ClN11O7
  • H donors: 10 H acceptors: 9 LogP: -0.43 Rotable bonds: 23
    Rule of 5 violations (Lipinski): 3
  • SMILES: NC[C@@H](NC(=O)c1nc[nH]c1C(=O)N[C@H](C(=O)CNC[C@@H](NC(=O)c1[nH]cnc1C(=O)N[C@H](C(=O)O)C)CC(C)C)Cc1c[nH]c2c1cccc2)C.Cl
  • InChi: 1S/C34H45N11O7.ClH/c1-17(2)9-21(44-32(49)28-27(39-16-40-28)31(48)43-19(4)34(51)52)13-36-14-25(46)24(10-20-12-37-23-8-6-5-7-22(20)23)45-33(50)29-26(38-15-41-29)30(47)42-18(3)11-35;/h5-8,12,15-19,21,24,36-37H,9-11,13-14,35H2,1-4H3,(H,38,41)(H,39,40)(H,42,47)(H,43,48)(H,44,49)(H,45,50)(H,51,52);1H/t18-,19-,21-,24-;/m0./s1
  • InChiKey: FFCWYFXFKAVOOP-GOYYHXMQSA-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
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.1889 0.1919
Onchocerca volvulus 0.0095 0.5011 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.3694 0.3752
Loa Loa (eye worm) hypothetical protein 0.0025 0.011 0.0112
Echinococcus multilocularis lysosomal alpha glucosidase 0.0165 0.9844 0.9844
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.1889 0.1919
Trypanosoma brucei glucosidase, putative 0.0037 0.0925 0.8925
Loa Loa (eye worm) TAR-binding protein 0.0076 0.3694 0.3752
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0037 0.0925 0.094
Echinococcus multilocularis neutral alpha glucosidase AB 0.0037 0.0925 0.0925
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0925 0.8925
Echinococcus multilocularis lysosomal alpha glucosidase 0.0165 0.9844 0.9844
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.011 0.106
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3694 0.3694
Echinococcus multilocularis geminin 0.0167 1 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0037 0.0925 0.8925
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3694 0.3694
Trichomonas vaginalis maltase-glucoamylase, putative 0.0037 0.0925 0.8925
Schistosoma mansoni alpha glucosidase 0.0037 0.0925 0.0925
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0038 0.1037 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.011 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3694 0.3694
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.3694 0.3752
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.1889 0.1919
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.011 0.106
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3694 0.3694
Trichomonas vaginalis inositol monophosphatase, putative 0.0038 0.1037 1
Echinococcus granulosus lysosomal alpha glucosidase 0.0165 0.9844 0.9844
Loa Loa (eye worm) RNA binding protein 0.0076 0.3694 0.3752
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0038 0.1037 1
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0038 0.1037 1
Echinococcus multilocularis inositol monophosphatase 1 0.0038 0.1037 0.1037
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0037 0.0925 0.8925
Echinococcus granulosus neutral alpha glucosidase AB 0.0037 0.0925 0.0925
Giardia lamblia DINP protein human, muc B family 0.0023 0 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0925 0.8925
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0037 0.0925 0.8925
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3694 0.3694
Echinococcus granulosus tar DNA binding protein 0.0076 0.3694 0.3694
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.1037 1
Brugia malayi RNA binding protein 0.0076 0.3694 0.3752
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0779 0.0791
Leishmania major hypothetical protein, conserved 0.0025 0.011 0.106
Schistosoma mansoni hypothetical protein 0.0167 1 1
Schistosoma mansoni alpha-glucosidase 0.0142 0.8248 0.8248
Loa Loa (eye worm) hypothetical protein 0.0035 0.0779 0.0791
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0034 0.0758 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0037 0.0925 0.094
Schistosoma mansoni inositol monophosphatase 0.0038 0.1037 0.1037
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0925 0.8925
Brugia malayi Inositol-1 0.0038 0.1037 0.1053
Loa Loa (eye worm) hypothetical protein 0.0051 0.1889 0.1919
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0925 0.8925
Schistosoma mansoni hypothetical protein 0.0035 0.0779 0.0779
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0034 0.0758 0.5
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.1037 1
Brugia malayi hypothetical protein 0.0025 0.011 0.0112
Echinococcus granulosus inositol monophosphatase 1 0.0038 0.1037 0.1037
Schistosoma mansoni alpha-glucosidase 0.0142 0.8248 0.8248
Brugia malayi Glycosyl hydrolases family 31 protein 0.0165 0.9844 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.1037 1
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0925 0.8925
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0038 0.1037 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0165 0.9844 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0037 0.0925 0.8925
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.011 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0925 0.8925
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.011 0.5
Brugia malayi TAR-binding protein 0.0076 0.3694 0.3752
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0038 0.1037 1
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0038 0.1037 0.5
Trichomonas vaginalis sucrase-isomaltase, putative 0.0037 0.0925 0.8925
Loa Loa (eye worm) inositol-1 0.0038 0.1037 0.1053
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.011 0.106
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0925 0.8925
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.1037 1
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0037 0.0925 0.8797
Schistosoma mansoni inositol monophosphatase 0.0038 0.1037 0.1037
Echinococcus multilocularis tar DNA binding protein 0.0076 0.3694 0.3694
Leishmania major alpha glucosidase II subunit, putative 0.0037 0.0925 0.8925
Schistosoma mansoni hypothetical protein 0.0167 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 50.1187 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) 63.0957 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 to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 112.2018 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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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