Detailed information for compound 1345584

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 514.544 | Formula: C30H27FN2O5
  • H donors: 2 H acceptors: 4 LogP: 3.42 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)C1CC(=C2C(=Nc3ccccc3N(C2c2ccc(cc2)F)C(=O)CCC(=O)O)C1)O
  • InChi: 1S/C30H27FN2O5/c1-38-22-12-8-18(9-13-22)20-16-24-29(26(34)17-20)30(19-6-10-21(31)11-7-19)33(27(35)14-15-28(36)37)25-5-3-2-4-23(25)32-24/h2-13,20,30,34H,14-17H2,1H3,(H,36,37)
  • InChiKey: FQSSOGOONIRJHF-UHFFFAOYSA-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 GNAS complex locus Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica type A flavoprotein, putative 0.0158 0 0.5
Trypanosoma cruzi p450 reductase, putative 0.0414 1 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0414 1 0.5
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0367 0.8159 0.8159
Echinococcus multilocularis methionine synthase reductase 0.0255 0.3805 0.2429
Echinococcus granulosus methionine synthase reductase 0.0255 0.3805 0.2429
Leishmania major p450 reductase, putative 0.0414 1 1
Schistosoma mansoni diflavin oxidoreductase 0.0205 0.1841 0.0028
Trichomonas vaginalis sulfite reductase, putative 0.0414 1 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0414 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0414 1 1
Loa Loa (eye worm) hypothetical protein 0.0414 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0158 0 0.5
Schistosoma mansoni cytochrome P450 reductase 0.0414 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0205 0.1841 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0158 0 0.5
Giardia lamblia Nitric oxide synthase, inducible 0.0367 0.8159 0.5
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0414 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0414 1 1
Plasmodium vivax flavodoxin domain containing protein 0.0367 0.8159 0.8159
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0414 1 1
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0414 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0205 0.1841 0.5
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0414 1 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0414 1 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0255 0.3805 0.3805
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0414 1 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0414 1 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0414 1 1
Giardia lamblia Hypothetical protein 0.0367 0.8159 0.5
Brugia malayi FAD binding domain containing protein 0.0414 1 1
Brugia malayi FAD binding domain containing protein 0.0255 0.3805 0.3805
Entamoeba histolytica type A flavoprotein, putative 0.0158 0 0.5
Chlamydia trachomatis sulfite reductase 0.0255 0.3805 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0158 0 0.5
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0414 1 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.0208 0.1964 0.0179
Treponema pallidum flavodoxin 0.0158 0 0.5
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0255 0.3805 0.2429
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0414 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0414 1 1
Leishmania major cytochrome P450 reductase, putative 0.0367 0.8159 0.8159
Plasmodium falciparum nitric oxide synthase, putative 0.0414 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0164 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) 0.7375 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 2.2387 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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