Detailed information for compound 1704894

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 319.462 | Formula: C18H25NO2S
  • H donors: 1 H acceptors: 2 LogP: 2.98 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC[C@@H]1C(=CCN1S(=O)C(C)(C)C)C(=C)c1ccccc1
  • InChi: 1S/C18H25NO2S/c1-14(15-8-6-5-7-9-15)16-10-12-19(17(16)11-13-20)22(21)18(2,3)4/h5-10,17,20H,1,11-13H2,2-4H3/t17-,22?/m1/s1
  • InChiKey: IJISTZMVBMMVKJ-PLEWWHCXSA-N  


Substructure search Similarity search

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 geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No 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
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica type A flavoprotein, putative 0.016 0.2784 0.5
Echinococcus multilocularis geminin 0.0205 0.4047 0.2303
Plasmodium vivax flavodoxin domain containing protein 0.037 0.8671 0.8159
Leishmania major cytochrome P450 reductase, putative 0.037 0.8671 0.8159
Schistosoma mansoni NADPH flavin oxidoreductase 0.021 0.4201 0.2502
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0417 1 1
Schistosoma mansoni cytochrome P450 reductase 0.0417 1 1
Brugia malayi FAD binding domain containing protein 0.0258 0.553 0.553
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0258 0.553 0.422
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0417 1 0.5
Toxoplasma gondii flavodoxin domain-containing protein 0.0207 0.4112 0.5
Trypanosoma brucei C-8 sterol isomerase, putative 0.0396 0.94 0.9169
Plasmodium falciparum nitric oxide synthase, putative 0.0417 1 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0396 0.94 0.9169
Loa Loa (eye worm) hypothetical protein 0.0141 0.2266 0.2266
Chlamydia trachomatis sulfite reductase 0.0258 0.553 0.5
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0417 1 1
Loa Loa (eye worm) hypothetical protein 0.0141 0.2266 0.2266
Echinococcus multilocularis methionine synthase reductase 0.0258 0.553 0.422
Trichomonas vaginalis sulfite reductase, putative 0.0417 1 1
Brugia malayi FAD binding domain containing protein 0.0417 1 1
Entamoeba histolytica type A flavoprotein, putative 0.016 0.2784 0.5
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0417 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0207 0.4112 0.5
Treponema pallidum flavodoxin 0.016 0.2784 0.5
Schistosoma mansoni diflavin oxidoreductase 0.0207 0.4112 0.2387
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0417 1 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0258 0.553 0.553
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0417 1 1
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0417 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0417 1 1
Trypanosoma cruzi p450 reductase, putative 0.0417 1 1
Echinococcus granulosus methionine synthase reductase 0.0258 0.553 0.422
Loa Loa (eye worm) flavodoxin family protein 0.016 0.2784 0.2784
Entamoeba histolytica type A flavoprotein, putative 0.016 0.2784 0.5
Loa Loa (eye worm) FAD binding domain-containing protein 0.0417 1 1
Brugia malayi flavodoxin family protein 0.016 0.2784 0.2784
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0417 1 1
Echinococcus granulosus geminin 0.0205 0.4047 0.2303
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0417 1 1
Leishmania major C-8 sterol isomerase-like protein 0.0396 0.94 0.9169
Entamoeba histolytica type A flavoprotein, putative 0.016 0.2784 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.4047 0.2303
Loa Loa (eye worm) hypothetical protein 0.0396 0.94 0.94
Schistosoma mansoni hypothetical protein 0.0205 0.4047 0.2303
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.037 0.8671 0.8159
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0396 0.94 0.94
Loa Loa (eye worm) hypothetical protein 0.0417 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0417 1 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0417 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0417 1 1
Giardia lamblia Hypothetical protein 0.037 0.8671 0.5
Giardia lamblia Nitric oxide synthase, inducible 0.037 0.8671 0.5
Loa Loa (eye worm) hypothetical protein 0.0202 0.398 0.398
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0417 1 1
Entamoeba histolytica type A flavoprotein, putative 0.016 0.2784 0.5
Leishmania major p450 reductase, putative 0.0417 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1636 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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