Detailed information for compound 64010

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 407.848 | Formula: C19H22ClN3O5
  • H donors: 3 H acceptors: 4 LogP: 1.7 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1cn([C@H]2C[C@@H]([C@H](O2)CNC(=O)Cc2ccccc2Cl)O)c(=O)[nH]c1=O
  • InChi: 1S/C19H22ClN3O5/c1-2-11-10-23(19(27)22-18(11)26)17-8-14(24)15(28-17)9-21-16(25)7-12-5-3-4-6-13(12)20/h3-6,10,14-15,17,24H,2,7-9H2,1H3,(H,21,25)(H,22,26,27)/t14-,15+,17+/m0/s1
  • InChiKey: YAEMEOKMROVANM-ZMSDIMECSA-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
Human herpesvirus 2 Thymidine kinase Starlite/ChEMBL References
Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1) Thymidine kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Giardia lamblia Deoxynucleoside kinase Get druggable targets OG5_131626 All targets in OG5_131626
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
Echinococcus granulosus integrin alpha 3 0.0229 0.2074 0.2074
Echinococcus granulosus glutamate receptor 2 0.0084 0.0163 0.0163
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0084 0.0163 0.0163
Echinococcus granulosus receptor type guanylyl cyclase 0.0142 0.0929 0.0929
Schistosoma mansoni serine-type protease inhibitor 0.043 0.4749 0.4662
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0084 0.0163 0.0163
Echinococcus multilocularis atrial natriuretic peptide receptor 0.0127 0.0728 0.0728
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0084 0.0163 0.0163
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0225 0.2034 0.6539
Brugia malayi Integrin alpha pat-2 precursor 0.0298 0.2997 1
Leishmania major hypothetical protein, conserved 0.0088 0.0215 0.5
Echinococcus multilocularis receptor type guanylyl cyclase 0.0142 0.0929 0.0929
Echinococcus multilocularis tissue type plasminogen activator 0.0088 0.0215 0.0215
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0572 0.6633 0.6633
Loa Loa (eye worm) hypothetical protein 0.0102 0.0392 0.0248
Schistosoma mansoni serine-type protease inhibitor 0.043 0.4749 0.4662
Toxoplasma gondii kringle domain-containing protein 0.0088 0.0215 0.5
Loa Loa (eye worm) hypothetical protein 0.0234 0.2147 0.2706
Echinococcus multilocularis integrin alpha 3 0.0229 0.2074 0.2074
Loa Loa (eye worm) RGC/RGC protein kinase 0.0142 0.0929 0.1001
Echinococcus granulosus tissue type plasminogen activator 0.0088 0.0215 0.0215
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0084 0.0163 0.0163
Echinococcus multilocularis integrin alpha ps 0.0134 0.0816 0.0816
Schistosoma mansoni integrin alpha-ps 0.0134 0.0816 0.0664
Loa Loa (eye worm) RGC/RGC protein kinase 0.0142 0.0929 0.1001
Onchocerca volvulus Atrial natriuretic peptide receptor 3 homolog 0.0142 0.0929 1
Echinococcus multilocularis neuropeptide receptor 0.0826 1 1
Mycobacterium tuberculosis Probable D-amino acid oxidase Aao 0.0575 0.6663 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0102 0.0392 0.0637
Echinococcus multilocularis integrin alpha ps 0.0134 0.0816 0.0816
Echinococcus granulosus atrial natriuretic peptide receptor 0.0127 0.0728 0.0728
Brugia malayi Receptor family ligand binding region containing protein 0.0142 0.0929 0.2569
Loa Loa (eye worm) hypothetical protein 0.0164 0.1225 0.1414
Echinococcus granulosus integrin alpha ps 0.0134 0.0816 0.0816
Loa Loa (eye worm) hypothetical protein 0.0225 0.2034 0.2547
Mycobacterium leprae PROBABLE D-AMINO ACID OXIDASE AAO 0.0627 0.7356 0.5
Echinococcus multilocularis G protein coupled receptor 139 0.0826 1 1
Giardia lamblia Deoxynucleoside kinase 0.0455 0.5071 0.5
Brugia malayi Protein kinase domain containing protein 0.0093 0.0275 0.0216
Schistosoma mansoni neuropeptide receptor 0.0826 1 1
Schistosoma mansoni protein kinase 0.0142 0.0929 0.0779
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0088 0.0215 0.5
Schistosoma mansoni hypothetical protein 0.0088 0.0215 0.0053
Echinococcus granulosus tm gpcr rhodopsin 0.0572 0.6633 0.6633
Echinococcus multilocularis glutamate receptor 2 0.0084 0.0163 0.0163
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0084 0.0163 0.0163
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0084 0.0163 0.0163
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0084 0.0163 0.0163
Loa Loa (eye worm) integrin alpha pat-2 0.046 0.5137 0.6893
Loa Loa (eye worm) hypothetical protein 0.0627 0.7356 1
Loa Loa (eye worm) TK/ROR protein kinase 0.0093 0.0275 0.0084
Trypanosoma cruzi hypothetical protein, conserved 0.0088 0.0215 0.5
Schistosoma mansoni integrin alpha 0.0298 0.2997 0.2881
Mycobacterium ulcerans D-amino acid oxidase Aao 0.0627 0.7356 1
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0084 0.0163 0.0163
Plasmodium falciparum cysteine repeat modular protein 1 0.0088 0.0215 0.5
Schistosoma mansoni d-amino acid oxidase 0.0627 0.7356 0.7312
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0102 0.0392 0.0248
Brugia malayi Calcitonin receptor-like protein seb-1 0.0102 0.0392 0.0637

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 30 nM Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK) ChEMBL. 11425530
IC50 (binding) = 30 nM Inhibitory activity against HSV-2 Thymidine Kinase (HSV-2 TK) ChEMBL. 11425530
IC50 (binding) = 100 nM Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK) ChEMBL. 11425530
IC50 (binding) = 100 nM Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK) ChEMBL. 11425530

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

1 literature reference was collected for this gene.

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