Detailed information for compound 65560

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 326.26 | Formula: C16H10N2O6
  • H donors: 0 H acceptors: 2 LogP: 2.33 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1N(c2ccc3c(c2)OCO3)C(=O)N1c1ccc2c(c1)OCO2
  • InChi: 1S/C16H10N2O6/c19-15-17(9-1-3-11-13(5-9)23-7-21-11)16(20)18(15)10-2-4-12-14(6-10)24-8-22-12/h1-6H,7-8H2
  • InChiKey: HGEISTYOCIKPRC-UHFFFAOYSA-N  

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 chymase 1, mast cell Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Trypsin family protein chymase 1, mast cell 247 aa 295 aa 24.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus ribonucleoside diphosphate reductase large 0.1661 1 1
Echinococcus granulosus integrin alpha ps 0.0066 0.0195 0.0132
Brugia malayi Integrin alpha pat-2 precursor 0.0148 0.0696 0.0556
Loa Loa (eye worm) hypothetical protein 0.0082 0.0289 0.0289
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (beta chain) NrdF1 (ribonucleotide reductase small subunit) (R2F protein) 0.0137 0.0632 0.0167
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0603 0.3497 0.3497
Schistosoma mansoni ribonucleoside-diphosphate reductase small chain 0.0137 0.0632 0.0632
Loa Loa (eye worm) hypothetical protein 0.0112 0.0475 0.0475
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit alpha 0.1661 1 1
Plasmodium vivax ribonucleoside-diphosphate reductase large chain, putative 0.1661 1 1
Loa Loa (eye worm) hypothetical protein 0.0116 0.0501 0.0501
Echinococcus granulosus adam 0.0059 0.0149 0.0086
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain, putative 0.0137 0.0632 0.0562
Schistosoma mansoni integrin alpha 0.0148 0.0696 0.0696
Echinococcus granulosus integrin alpha 3 0.0113 0.0484 0.0423
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0112 0.0475 0.0331
Echinococcus granulosus ribonucleoside diphosphate reductase subunit 0.0137 0.0632 0.0572
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.0475 0.2707 0.2215
Loa Loa (eye worm) integrin alpha pat-2 0.0228 0.1188 0.1188
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.0137 0.0632 0.0562
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.0137 0.0632 0.0562
Schistosoma mansoni ribonucleoside-diphosphate reductase alpha subunit 0.1661 1 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.0064 0.0064
Treponema pallidum ribonucleotide-diphosphate reductase subunit alpha 0.1661 1 1
Toxoplasma gondii ribonucleoside-diphosphate reductase large chain 0.1661 1 1
Leishmania major ribonucleoside-diphosphate reductase large chain, putative 0.1661 1 1
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.1661 1 1
Wolbachia endosymbiont of Brugia malayi ribonucleotide-diphosphate reductase subunit alpha 0.1548 0.9303 1
Loa Loa (eye worm) reprolysin 0.0045 0.0064 0.0064
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.0137 0.0632 0.0562
Mycobacterium leprae conserved hypothetical protein 0.0113 0.0485 0.0445
Echinococcus multilocularis integrin alpha ps 0.0066 0.0195 0.0132
Mycobacterium ulcerans ribonucleotide-diphosphate reductase subunit alpha 0.1548 0.9303 1
Trypanosoma brucei ribonucleoside-diphosphate reductase large chain 0.1661 1 1
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein) 0.1548 0.9303 1
Trichomonas vaginalis ribonucleoside-diphosphate reductase alpha chain, putative 0.1548 0.9303 0.5
Loa Loa (eye worm) ribonucleotide reductase M2 B 0.0137 0.0632 0.0632
Schistosoma mansoni adam (A disintegrin and metalloprotease 0.0059 0.0149 0.0149
Mycobacterium leprae RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN) 0.1548 0.9303 1
Brugia malayi ribonucleotide reductase 2 0.0137 0.0632 0.049
Echinococcus multilocularis adam 0.0059 0.0149 0.0086
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit beta 0.0137 0.0632 0.0155
Loa Loa (eye worm) ribonucleoside-diphosphate reductase large subunit 0.1661 1 1
Schistosoma mansoni subfamily M12B unassigned peptidase (M12 family) 0.0045 0.0064 0.0064
Plasmodium vivax ribonucleoside-diphosphate reductase small chain, putative 0.0137 0.0632 0.0562
Schistosoma mansoni integrin alpha-ps 0.0066 0.0195 0.0195
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (beta chain) NrdB (ribonucleotide reductase small chain) 0.0137 0.0632 0.0167
Plasmodium falciparum ribonucleoside-diphosphate reductase large subunit, putative 0.1661 1 1
Plasmodium falciparum ribonucleoside-diphosphate reductase small chain, putative 0.0137 0.0632 0.0562
Echinococcus multilocularis integrin alpha ps 0.0066 0.0195 0.0132
Mycobacterium tuberculosis Probable ribonucleoside-diphosphate reductase (large subunit) NrdZ (ribonucleotide reductase) 0.0557 0.3209 0.3089
Mycobacterium ulcerans transcriptional regulator NrdR 0.0113 0.0485 0.0445
Brugia malayi Angiotensin-converting enzyme family protein 0.0603 0.3497 0.3399
Schistosoma mansoni subfamily M12B unassigned peptidase (M12 family) 0.0045 0.0064 0.0064
Echinococcus multilocularis ribonucleoside diphosphate reductase subunit 0.0137 0.0632 0.0572
Echinococcus multilocularis ribonucleoside diphosphate reductase large 0.1661 1 1
Echinococcus multilocularis integrin alpha 3 0.0113 0.0484 0.0423

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 48 nM Compound was evaluated for its inhibitory activity against human Serine protease chymase ChEMBL. 11425539
IC50 (binding) = 48 nM Compound was evaluated for its inhibitory activity against human Serine protease chymase ChEMBL. 11425539

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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