Detailed information for compound 270503

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 314.723 | Formula: C16H11ClN2O3
  • H donors: 3 H acceptors: 3 LogP: 2.96 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1NC(=O)C(=C1Nc1ccc(c(c1)Cl)O)c1ccccc1
  • InChi: 1S/C16H11ClN2O3/c17-11-8-10(6-7-12(11)20)18-14-13(15(21)19-16(14)22)9-4-2-1-3-5-9/h1-8,20H,(H2,18,19,21,22)
  • InChiKey: BIZDAIRFZMPKEW-UHFFFAOYSA-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
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0119 0.2289 0.2167
Trichomonas vaginalis conserved hypothetical protein 0.0057 0.0739 1
Echinococcus multilocularis thymidylate synthase 0.0119 0.2289 0.2167
Echinococcus multilocularis dihydrofolate reductase 0.043 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.0639 0.0491
Echinococcus granulosus thymidylate synthase 0.0119 0.2289 0.2167
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0639 0.0491
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0313 0.7113 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0138 0.2764 0.2186
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0119 0.2289 0.1674
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0313 0.7113 1
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0037 0.0248 0.0349
Mycobacterium ulcerans hypothetical protein 0.0138 0.2764 0.0615
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.043 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0639 0.0491
Toxoplasma gondii hypothetical protein 0.0042 0.0383 0.0326
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0037 0.0248 0.0132
Loa Loa (eye worm) MH2 domain-containing protein 0.0104 0.1907 0.1779
Brugia malayi MH2 domain containing protein 0.0104 0.1907 0.1779
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0037 0.0248 0.0349
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0262 0.5847 0.822
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0124 0.2415 0.3395
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0354 0.8129 0.8099
Echinococcus granulosus dihydrofolate reductase 0.043 1 1
Brugia malayi RNA, U transporter 1 0.0094 0.1675 0.1543
Loa Loa (eye worm) thymidylate synthase 0.0119 0.2289 0.2167
Echinococcus granulosus tumor protein p63 0.0294 0.6621 0.6568
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0313 0.7113 1
Schistosoma mansoni hypothetical protein 0.0354 0.8129 0.8099
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0639 0.0491
Brugia malayi thymidylate synthase 0.0119 0.2289 0.2167
Schistosoma mansoni cellular tumor antigen P53 0.0043 0.0399 0.0247
Schistosoma mansoni dihydrofolate reductase 0.043 1 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.043 1 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0313 0.7113 1
Chlamydia trachomatis dihydrofolate reductase 0.043 1 0.5
Onchocerca volvulus 0.0119 0.2289 1
Echinococcus multilocularis snurportin 1 0.0354 0.8129 0.8099
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0124 0.2415 0.3395
Loa Loa (eye worm) transcription factor SMAD2 0.0104 0.1907 0.1779
Brugia malayi follicle stimulating hormone receptor 0.0267 0.5951 0.5887
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0262 0.5847 0.822
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0037 0.0248 0.0349
Loa Loa (eye worm) hypothetical protein 0.0043 0.0399 0.0247
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0639 0.0491
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0057 0.0739 0.1039
Leishmania major mitochondrial DNA polymerase beta 0.0262 0.5847 0.822
Brugia malayi hypothetical protein 0.0057 0.0739 0.0592
Entamoeba histolytica hypothetical protein 0.0027 0 0.5
Echinococcus multilocularis expressed protein 0.0324 0.7384 0.7343
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0313 0.7113 1
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0124 0.2415 0.3248
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0267 0.5951 0.5887
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0639 0.0491
Echinococcus multilocularis tumor protein p63 0.0294 0.6621 0.6568
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0262 0.5847 0.818
Echinococcus granulosus snurportin 1 0.0354 0.8129 0.8099
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0313 0.7113 1
Brugia malayi Dihydrofolate reductase 0.043 1 1
Echinococcus granulosus expressed protein 0.0324 0.7384 0.7343
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.043 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0045 0.0448 0.063
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0639 0.0491
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0639 0.0491
Loa Loa (eye worm) dihydrofolate reductase 0.043 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.0639 0.0491

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) 0 uM Inhibitory concentration was determined against human glycogen synthase kinase-3 alpha; ND means no data ChEMBL. 11266159

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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