Detailed information for compound 146251

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 315.364 | Formula: C18H21NO4
  • H donors: 1 H acceptors: 2 LogP: 2.39 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCO/C(=C/1\C(=NC(=C(C1c1ccccc1)C(=O)OC)C)C)/O
  • InChi: 1S/C18H21NO4/c1-5-23-18(21)15-12(3)19-11(2)14(17(20)22-4)16(15)13-9-7-6-8-10-13/h6-10,16,21H,5H2,1-4H3/b18-15+
  • InChiKey: AIJCGFKFSMCARZ-OBGWFSINSA-N  


Substructure search Similarity search

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
Loa Loa (eye worm) hypothetical protein 0.0368 0.3957 0.3957
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0393 0.4246 0.3935
Loa Loa (eye worm) latrophilin receptor protein 2 0.0116 0.1024 0.1024
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0393 0.4246 0.3935
Schistosoma mansoni hypothetical protein 0.0116 0.1024 0.0538
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0116 0.1024 0.0538
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0116 0.1024 0.0538
Echinococcus granulosus GPCR family 2 0.0116 0.1024 0.0538
Loa Loa (eye worm) RNA binding protein 0.0073 0.0514 0.0514
Brugia malayi hypothetical protein 0.0153 0.1447 0.1447
Brugia malayi Dihydrofolate reductase 0.0886 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0393 0.4246 0.3935
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0393 0.4246 0.3935
Echinococcus multilocularis GPCR, family 2 0.0116 0.1024 0.0538
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0116 0.1024 0.0538
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.107 0.107
Loa Loa (eye worm) hypothetical protein 0.0153 0.1447 0.1447
Brugia malayi TAR-binding protein 0.0073 0.0514 0.0514
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0339 0.3618 1
Chlamydia trachomatis dihydrofolate reductase 0.0886 1 0.5
Brugia malayi MH2 domain containing protein 0.012 0.107 0.107
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0886 1 0.5
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0886 1 0.5
Loa Loa (eye worm) dihydrofolate reductase 0.0886 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0393 0.4246 0.4246
Echinococcus multilocularis dihydrofolate reductase 0.0886 1 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0339 0.3618 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0393 0.4246 0.3935
Loa Loa (eye worm) hypothetical protein 0.0251 0.2599 0.2599
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0368 0.3957 0.3957
Loa Loa (eye worm) hypothetical protein 0.0116 0.1024 0.1024
Echinococcus granulosus dihydrofolate reductase 0.0886 1 1
Schistosoma mansoni hypothetical protein 0.0116 0.1024 0.0538
Brugia malayi Calcitonin receptor-like protein seb-1 0.0368 0.3957 0.3957
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.107 0.107
Schistosoma mansoni hypothetical protein 0.0116 0.1024 0.0538
Brugia malayi latrophilin 2 splice variant baaae 0.0251 0.2599 0.2599
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0339 0.3618 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0886 1 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0393 0.4246 0.4246
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0116 0.1024 0.0538
Brugia malayi RNA recognition motif domain containing protein 0.0073 0.0514 0.0514
Schistosoma mansoni hypothetical protein 0.0251 0.2599 0.2198
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0339 0.3618 1
Onchocerca volvulus 0.0153 0.1447 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0393 0.4246 0.3935
Loa Loa (eye worm) TAR-binding protein 0.0073 0.0514 0.0514
Brugia malayi Latrophilin receptor protein 2 0.0116 0.1024 0.1024
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0393 0.4246 0.3935
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0339 0.3618 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0339 0.3618 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0073 0.0514 0.0514
Schistosoma mansoni hypothetical protein 0.0116 0.1024 0.0538
Brugia malayi RNA binding protein 0.0073 0.0514 0.0514
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0368 0.3957 0.3957
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0116 0.1024 0.1024
Schistosoma mansoni dihydrofolate reductase 0.0886 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 2.74 uM Displacement of specific [3H]-CGS- 21680 binding at Adenosine A2A receptor in rat striatal membranes. ChEMBL. 9258367
Ki (binding) = 2.74 uM Displacement of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal membranes ChEMBL. 8709132
Ki (binding) = 11 uM Displacement of specific [3H]-(R)-PIA binding at adenosine A1 receptor from rat brain membranes. ChEMBL. 9258367
Ki (binding) = 11 uM Displacement of [3H]-(R)-PIA binding to Adenosine A1 receptor in rat brain membranes ChEMBL. 8709132
Ki (binding) = 12 uM Displacement of specific [125I]-AB-MECA binding at human adenosine A3 receptor. ChEMBL. 9258367
Ki (binding) = 12 uM Displacement of [125]AB-MECA binding to human Adenosine A3 receptor expressed in HEK cells ChEMBL. 8709132
Selectivity ratio (functional) = 0.92 Selectivity ratio measured as the Ki value of rat A1 receptor to that of hA3 receptor. ChEMBL. 9258367

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

2 literature references were collected for this gene.

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