Detailed information for compound 33077

Basic information

Technical information
  • TDR Targets ID: 33077
  • Name: (4-chlorophenyl)-[5-methoxy-2-methyl-3-[[4-(3 -nitrophenyl)-1,3-thiazol-2-yl]methyl]indol-1 -yl]methanone
  • MW: 517.983 | Formula: C27H20ClN3O4S
  • H donors: 0 H acceptors: 4 LogP: 7.02 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc2c(c1)c(Cc1scc(n1)c1cccc(c1)[N+](=O)[O-])c(n2C(=O)c1ccc(cc1)Cl)C
  • InChi: 1S/C27H20ClN3O4S/c1-16-22(14-26-29-24(15-36-26)18-4-3-5-20(12-18)31(33)34)23-13-21(35-2)10-11-25(23)30(16)27(32)17-6-8-19(28)9-7-17/h3-13,15H,14H2,1-2H3
  • InChiKey: DMJGBJBRUBHJSB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (4-chlorophenyl)-[5-methoxy-2-methyl-3-[[4-(3-nitrophenyl)thiazol-2-yl]methyl]indol-1-yl]methanone
  • (4-chlorophenyl)-[5-methoxy-2-methyl-3-[[4-(3-nitrophenyl)-2-thiazolyl]methyl]-1-indolyl]methanone

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
Echinococcus granulosus glycogen phosphorylase 0.0112 0.1395 0.1358
Toxoplasma gondii cytidine and deoxycytidylate deaminase zinc-binding region domain-containing protein 0.0052 0.0043 0.5
Schistosoma mansoni hypothetical protein 0.0164 0.2568 0.2568
Schistosoma mansoni hypothetical protein 0.0164 0.2568 0.2568
Echinococcus granulosus Na+ dependent nucleoside transporter 0.0333 0.6369 0.6353
Trypanosoma brucei RNA helicase, putative 0.0161 0.2491 0.5728
Schistosoma mansoni hypothetical protein 0.0161 0.2491 0.2491
Echinococcus granulosus glycogen phosphorylase 0.0112 0.1395 0.1358
Giardia lamblia Deoxynucleoside kinase 0.0365 0.7083 1
Trichomonas vaginalis thymidine kinase, putative 0.0242 0.4317 1
Echinococcus multilocularis thymidine kinase 0.0495 1 1
Leishmania major thymidine kinase, putative 0.0242 0.4317 1
Mycobacterium ulcerans cytidine deaminase 0.0052 0.0043 0.5
Schistosoma mansoni glycogen phosphorylase 0.0112 0.1395 0.1395
Schistosoma mansoni hypothetical protein 0.0122 0.1618 0.1618
Echinococcus granulosus thymidine kinase 0.0495 1 1
Echinococcus granulosus Glycosyl transferase family 35 0.0112 0.1395 0.1358
Echinococcus multilocularis concentrative Na+ nucleoside cotransporter 0.0333 0.6369 0.6353
Echinococcus multilocularis transfer RNA-Ile 0.0495 1 1
Entamoeba histolytica glycogen phosphorylase, putative 0.0112 0.1395 0.3164
Schistosoma mansoni thyroid hormone receptor 0.0132 0.1839 0.1839
Echinococcus granulosus solute carrier family 28 0.0333 0.6369 0.6353
Entamoeba histolytica glycogen phosphorylase, putative 0.0112 0.1395 0.3164
Trichomonas vaginalis glycogen phosphorylase, putative 0.0112 0.1395 0.3164
Trypanosoma cruzi thymidine kinase, putative 0.0242 0.4317 1
Trichomonas vaginalis thymidine kinase, putative 0.0242 0.4317 1
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0122 0.1618 0.1582
Onchocerca volvulus Glycogen phosphorylase homolog 0.0112 0.1395 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0132 0.1839 0.1804
Schistosoma mansoni glycogen phosphorylase 0.0112 0.1395 0.1395
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0122 0.1618 0.1582
Echinococcus multilocularis solute carrier family 28 0.0333 0.6369 0.6353
Loa Loa (eye worm) glycogen phosphorylase 0.0112 0.1395 0.5
Echinococcus multilocularis thymidine kinase 0.0495 1 1
Trypanosoma cruzi thymidine kinase, putative 0.0242 0.4317 1
Trichomonas vaginalis thymidine kinase, putative 0.0242 0.4317 1
Echinococcus granulosus geminin 0.0164 0.2568 0.2537
Echinococcus multilocularis geminin 0.0164 0.2568 0.2537
Mycobacterium leprae PROBABLE CYTIDINE DEAMINASE CDD (CYTIDINE AMINOHYDROLASE) (CYTIDINE NUCLEOSIDE DEAMINASE) 0.0052 0.0043 0.5
Schistosoma mansoni thyroid hormone receptor 0.0132 0.1839 0.1839
Echinococcus multilocularis glycogen phosphorylase 0.0112 0.1395 0.1358
Brugia malayi carbohydrate phosphorylase 0.0112 0.1395 1
Echinococcus multilocularis sodium:nucleoside cotransporter 2 0.0217 0.3761 0.3735
Giardia lamblia Glycogen phosphorylase 0.0112 0.1395 0.1921
Trichomonas vaginalis glycogen phosphorylase, putative 0.0112 0.1395 0.3164
Chlamydia trachomatis glycogen phosphorylase 0.0112 0.1395 0.5
Entamoeba histolytica thymidine kinase, putative 0.0242 0.4317 1
Trypanosoma brucei thymidine kinase 0.0242 0.4317 1
Schistosoma mansoni thymidine kinase 0.0495 1 1
Echinococcus multilocularis Glycosyl transferase, family 35 0.0112 0.1395 0.1358
Echinococcus granulosus concentrative Na nucleoside cotransporter 0.0333 0.6369 0.6353
Echinococcus granulosus Thymidine kinase 2 mitochondrial 0.0495 1 1
Echinococcus multilocularis glycogen phosphorylase 0.0112 0.1395 0.1358
Mycobacterium tuberculosis Probable cytidine deaminase Cdd (cytidine aminohydrolase) (cytidine nucleoside deaminase) 0.0052 0.0043 0.5
Giardia lamblia Thymidine kinase 0.0242 0.4317 0.607

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 35 % Percent inhibition at 10 microM concentration against human recombinant Prostaglandin G/H synthase 1 cloned and expressed in baculovirus ChEMBL. 11392547
Inhibition (binding) = 35 % Percent inhibition at 10 microM concentration against human recombinant Prostaglandin G/H synthase 1 cloned and expressed in baculovirus ChEMBL. 11392547
Inhibition (binding) = 85 % Percent inhibition at 100 nM concentration against human recombinant Prostaglandin G/H synthase 2 cloned and expressed in baculovirus (Sf9) ChEMBL. 11392547
Inhibition (binding) = 85 % Percent inhibition at 100 nM concentration against human recombinant Prostaglandin G/H synthase 2 cloned and expressed in baculovirus (Sf9) ChEMBL. 11392547

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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