Detailed information for compound 72537

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 443.797 | Formula: C19H14ClN5O6
  • H donors: 0 H acceptors: 6 LogP: 2.6 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC1=C(OCc2ccc(cc2)[N+](=O)[O-])/C(=C\Cn2cnc3c2ncnc3Cl)/OC1=O
  • InChi: 1S/C19H14ClN5O6/c1-29-16-15(30-8-11-2-4-12(5-3-11)25(27)28)13(31-19(16)26)6-7-24-10-23-14-17(20)21-9-22-18(14)24/h2-6,9-10H,7-8H2,1H3/b13-6+
  • InChiKey: LBGPZAQEZYCCKM-AWNIVKPZSA-N  

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
Entamoeba histolytica hypothetical protein 0.0268 0 0.5
Plasmodium falciparum cysteine repeat modular protein 1 0.0268 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0268 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0573 0.2585 0.2585
Plasmodium falciparum cysteine repeat modular protein 2 0.0268 0 0.5
Plasmodium falciparum cysteine repeat modular protein 3 0.0268 0 0.5
Entamoeba histolytica cysteine-rich surface protein, putative 0.0268 0 0.5
Brugia malayi ephrin receptor 1 precursor 0.0543 0.2331 0.2788
Toxoplasma gondii GCC2 and GCC3 domain-containing protein 0.0268 0 0.5
Echinococcus multilocularis ephrin type A receptor 4 A 0.1406 0.9657 1
Toxoplasma gondii hypothetical protein 0.0268 0 0.5
Onchocerca volvulus 0.1125 0.7276 0.8199
Entamoeba histolytica protein kinase, putative 0.0268 0 0.5
Schistosoma mansoni ephrin receptor 0.1138 0.7381 1
Plasmodium vivax hypothetical protein, conserved 0.0268 0 0.5
Giardia lamblia Hypothetical protein 0.0268 0 0.5
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0268 0 0.5
Giardia lamblia CEGP1 protein 0.0268 0 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0268 0 0.5
Toxoplasma gondii kringle domain-containing protein 0.0268 0 0.5
Plasmodium vivax cysteine repeat modular protein 2, putative 0.0268 0 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.1314 0.8874 1
Plasmodium vivax cysteine repeat modular protein 3, putative 0.0268 0 0.5
Loa Loa (eye worm) hypothetical protein 0.12 0.7905 0.7905
Loa Loa (eye worm) nuclear receptor nhr-7B 0.1253 0.8362 0.8362
Plasmodium falciparum conserved protein, unknown function 0.0268 0 0.5
Brugia malayi nuclear hormone receptor 0.1253 0.8362 1
Plasmodium falciparum cysteine repeat modular protein 4 0.0268 0 0.5
Echinococcus granulosus ephrin type A receptor 4 A 0.1406 0.9657 1
Entamoeba histolytica hypothetical protein 0.0268 0 0.5
Loa Loa (eye worm) hypothetical protein 0.1125 0.7276 0.7276

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.03 uM Ability to inhibit cytopathogenicity of thymidine kinase-deficient (TK-) strain of Varicella zoster virus (YS/R) in HeLa cell culture ChEMBL. 11356110
IC50 (functional) = 1.03 uM Ability to inhibit cytopathogenicity of thymidine kinase-deficient (TK-) strain of Varicella zoster virus (YS/R) in HeLa cell culture ChEMBL. 11356110
IC50 (functional) = 3.98 uM Anticancer activity carried out in vitro against human T-lymphocyte CEM/0 ChEMBL. 11356110
IC50 (functional) = 4.4 uM Ability to inhibit cytopathogenicity of thymidine kinase-positive(TK+) strain of Varicella zoster virus (YS) in HeLa cell culture ChEMBL. 11356110
IC50 (functional) = 4.4 uM Ability to inhibit cytopathogenicity of thymidine kinase-positive(TK+) strain of Varicella zoster virus (YS) in HeLa cell culture ChEMBL. 11356110
IC50 (functional) = 5.81 uM Anticancer activity carried out in vitro against murine leukemia L1210 ChEMBL. 11356110
IC50 (functional) = 5.81 uM Anticancer activity carried out in vitro against murine leukemia L1210 ChEMBL. 11356110
IC50 (functional) = 6.49 uM Anticancer activity carried out in vitro against murine leukemia P388 ChEMBL. 11356110
IC50 (functional) = 6.49 uM Anticancer activity carried out in vitro against murine leukemia P388 ChEMBL. 11356110
IC50 (functional) = 7.35 uM Anticancer activity carried out in vitro against human T-lymphocyte Molt4/C8 ChEMBL. 11356110
IC50 (functional) = 9.83 uM Ability to inhibit cytopathogenicity of herpes simplex type 1 virus (KOS) in HeLa cell culture ChEMBL. 11356110
IC50 (functional) = 9.83 uM Ability to inhibit cytopathogenicity of herpes simplex type 1 virus (KOS) in HeLa cell culture ChEMBL. 11356110
IC50 (functional) = 14.82 uM Ability to inhibit cytopathogenicity of herpes simplex type 1 virus (G) in HeLa cell culture ChEMBL. 11356110
IC50 (functional) = 14.82 uM Ability to inhibit cytopathogenicity of herpes simplex type 1 virus (G) in HeLa cell culture ChEMBL. 11356110
IC50 (functional) = 15.43 uM Anticancer activity carried out in vitro against breast carcinoma MCF-7 ChEMBL. 11356110
IC50 (functional) = 15.43 uM Anticancer activity carried out in vitro against breast carcinoma MCF-7 ChEMBL. 11356110
IC50 (functional) = 19.32 uM Concentration required to cause microscopically visible change or disruption in about 50% of cell sheet of HeLa cells ChEMBL. 11356110
IC50 (functional) = 19.32 uM Concentration required to cause microscopically visible change or disruption in about 50% of cell sheet of HeLa cells ChEMBL. 11356110
Inhibition (binding) = 37.61 % Inhibitory activity against purified Bovine liver S-adenosylhomocysteine hydrolase at 100 microM ChEMBL. 11356110
Inhibition (binding) = 37.61 % Inhibitory activity against purified Bovine liver S-adenosylhomocysteine hydrolase at 100 microM ChEMBL. 11356110
Inhibition (binding) = 71.2299999999999 % Inhibitory activity against purified Bovine liver S-adenosylhomocysteine hydrolase at 10.0 microM ChEMBL. 11356110
Inhibition (binding) = 71.23 % Inhibitory activity against purified Bovine liver S-adenosylhomocysteine hydrolase at 10.0 microM ChEMBL. 11356110
Inhibition (binding) = 91.03 % Inhibitory activity against purified Bovine liver S-adenosylhomocysteine hydrolase at 1.0 microM ChEMBL. 11356110
Inhibition (binding) = 91.03 % Inhibitory activity against purified Bovine liver S-adenosylhomocysteine hydrolase at 1.0 microM ChEMBL. 11356110
Inhibition (binding) > 99 % Inhibitory activity against purified Bovine liver S-adenosylhomocysteine hydrolase at 0.1 microM ChEMBL. 11356110
Inhibition (binding) > 99 % Inhibitory activity against purified Bovine liver S-adenosylhomocysteine hydrolase at 0.1 microM ChEMBL. 11356110

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 11356110
Homo sapiens ChEMBL23 11356110

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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