Detailed information for compound 1490509

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 495.541 | Formula: C31H26FNO4
  • H donors: 0 H acceptors: 0 LogP: 6.67 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(OC)cc(c1)c1c(c2ccc(cc2)F)c2c(n1C)ccc(c2)c1ccc2c(c1)OCCO2
  • InChi: 1S/C31H26FNO4/c1-33-27-10-6-20(21-7-11-28-29(17-21)37-13-12-36-28)16-26(27)30(19-4-8-23(32)9-5-19)31(33)22-14-24(34-2)18-25(15-22)35-3/h4-11,14-18H,12-13H2,1-3H3
  • InChiKey: CRWBFYCJKFNZFJ-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 geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
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 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi SWIRM domain containing protein 0.0171 0.0428 0.1806
Trypanosoma cruzi UDP-galactopyranose mutase 0.0171 0.0428 1
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.04 0.2371 0.2279
Echinococcus multilocularis geminin 0.0205 0.0715 0.0603
Loa Loa (eye worm) hypothetical protein 0.0171 0.0428 0.1806
Trypanosoma cruzi UDP-galactopyranose mutase 0.0171 0.0428 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0171 0.0428 0.0367
Echinococcus multilocularis 0.0171 0.0428 0.0313
Loa Loa (eye worm) prolyl oligopeptidase 0.04 0.2371 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0171 0.0428 0.0367
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0171 0.0428 0.5
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.04 0.2371 1
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0171 0.0428 0.5
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0171 0.0428 0.5
Loa Loa (eye worm) hypothetical protein 0.0171 0.0428 0.1806
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0171 0.0428 0.0313
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.1298 1 0.5
Schistosoma mansoni amine oxidase 0.0171 0.0428 0.0313
Brugia malayi amine oxidase, flavin-containing family protein 0.0171 0.0428 0.1806
Loa Loa (eye worm) hypothetical protein 0.0171 0.0428 0.1806
Plasmodium vivax hypothetical protein, conserved 0.0171 0.0428 0.5
Loa Loa (eye worm) hypothetical protein 0.0171 0.0428 0.1806
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0171 0.0428 0.0313
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0171 0.0428 0.5
Loa Loa (eye worm) hypothetical protein 0.0171 0.0428 0.1806
Leishmania major UDP-galactopyranose mutase 0.0171 0.0428 1
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.1298 1 1
Toxoplasma gondii histone lysine-specific demethylase 0.0171 0.0428 1
Loa Loa (eye worm) hypothetical protein 0.0171 0.0428 0.1806
Brugia malayi prolyl oligopeptidase family protein 0.04 0.2371 1
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0134 0.0119 0.5
Brugia malayi prolyl oligopeptidase family protein 0.0134 0.0119 0.0501
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0171 0.0428 1
Plasmodium vivax hypothetical protein, conserved 0.0171 0.0428 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0134 0.0119 0.5
Mycobacterium tuberculosis Probable protoporphyrinogen oxidase HemY (protoporphyrinogen-IX oxidase) (protoporphyrinogenase) (PPO) 0.1128 0.855 1
Brugia malayi hypothetical protein 0.0171 0.0428 0.1806
Schistosoma mansoni hypothetical protein 0.0205 0.0715 0.0603
Plasmodium falciparum protoporphyrinogen oxidase 0.0171 0.0428 0.5
Schistosoma mansoni amine oxidase 0.0171 0.0428 0.0313
Schistosoma mansoni hypothetical protein 0.0205 0.0715 0.0603
Echinococcus granulosus geminin 0.0205 0.0715 0.0707
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.04 0.2371 0.2279
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.04 0.2371 0.2672
Echinococcus multilocularis protoporphyrinogen oxidase 0.1298 1 1
Mycobacterium ulcerans protoporphyrinogen oxidase 0.1298 1 1
Echinococcus granulosus protoporphyrinogen oxidase 0.1128 0.855 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5174 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.5849 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.581 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (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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