Detailed information for compound 1584394

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 535.693 | Formula: C32H42FN3O3
  • H donors: 1 H acceptors: 3 LogP: 4.82 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(CC1CC(=C(N(C1=O)Cc1ccc(cc1)F)C)C(=O)N(C(C)C)C(C)C)NCCCCc1ccccc1
  • InChi: 1S/C32H42FN3O3/c1-22(2)36(23(3)4)32(39)29-19-27(20-30(37)34-18-10-9-13-25-11-7-6-8-12-25)31(38)35(24(29)5)21-26-14-16-28(33)17-15-26/h6-8,11-12,14-17,22-23,27H,9-10,13,18-21H2,1-5H3,(H,34,37)
  • InChiKey: YKUIPPQINPPRMO-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 SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
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
Schistosoma mansoni metabotropic glutamate receptor 0.0094 0.4244 0.576
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0806 0.0806
Chlamydia trachomatis protoporphyrinogen oxidase 0.0029 0.0005 0.5
Loa Loa (eye worm) hypothetical protein 0.0029 0.0005 0.0005
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0029 0.0005 0.5
Mycobacterium ulcerans monoamine oxidase 0.0029 0.0005 0.5
Schistosoma mansoni hypothetical protein 0.0041 0.0806 0.1088
Trypanosoma cruzi UDP-galactopyranose mutase 0.0029 0.0005 0.5
Loa Loa (eye worm) hypothetical protein 0.0142 0.7364 0.7364
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0128 0.6429 0.8729
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0029 0.0005 0.5
Loa Loa (eye worm) hypothetical protein 0.0142 0.7364 0.7364
Brugia malayi MH2 domain containing protein 0.0144 0.7508 0.7508
Mycobacterium ulcerans dehydrogenase 0.0029 0.0005 0.5
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0029 0.0005 0.5
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0029 0.0005 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.2045 0.2045
Mycobacterium ulcerans oxidoreductase 0.0029 0.0005 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0142 0.7364 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0806 0.0806
Loa Loa (eye worm) hypothetical protein 0.0182 1 1
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0029 0.0005 0.5
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0029 0.0005 0.5
Plasmodium vivax hypothetical protein, conserved 0.0029 0.0005 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.2045 0.2045
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0094 0.4244 0.576
Brugia malayi amine oxidase, flavin-containing family protein 0.0041 0.0787 0.0787
Leishmania major UDP-galactopyranose mutase 0.0029 0.0005 0.5
Schistosoma mansoni metabotropic glutamate receptor 0.0055 0.1687 0.2285
Onchocerca volvulus 0.0182 1 1
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0138 0.7116 0.9662
Loa Loa (eye worm) hypothetical protein 0.0154 0.8146 0.8146
Loa Loa (eye worm) hypothetical protein 0.0029 0.0005 0.0005
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.2045 0.2045
Toxoplasma gondii histone lysine-specific demethylase 0.0029 0.0005 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0787 0.0787
Mycobacterium tuberculosis Conserved hypothetical protein 0.0029 0.0005 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0029 0.0005 0.5
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0029 0.0005 0.5
Echinococcus granulosus metabotropic glutamate receptor 2 0.0094 0.4244 0.576
Plasmodium falciparum protoporphyrinogen oxidase 0.0029 0.0005 0.5
Brugia malayi metabotropic glutamate receptor type 2 0.0055 0.1687 0.1687
Brugia malayi hypothetical protein 0.0029 0.0005 0.0005
Trypanosoma cruzi UDP-galactopyranose mutase 0.0029 0.0005 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0029 0.0005 0.5
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0142 0.7364 1
Loa Loa (eye worm) hypothetical protein 0.006 0.2045 0.2045
Mycobacterium tuberculosis Possible oxidoreductase 0.0029 0.0005 0.5
Loa Loa (eye worm) glutamate receptor 0.0112 0.5429 0.5429
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0102 0.4742 0.4742
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.7508 0.7508
Brugia malayi SWIRM domain containing protein 0.0154 0.8146 0.8146
Plasmodium vivax hypothetical protein, conserved 0.0029 0.0005 0.5
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0142 0.7364 1
Loa Loa (eye worm) hypothetical protein 0.0138 0.7116 0.7116
Brugia malayi Metabotropic glutamate receptor precursor. 0.0112 0.5429 0.5429
Loa Loa (eye worm) glutamate receptor 0.0044 0.1001 0.1001
Echinococcus granulosus metabotropic glutamate receptor 5 0.0138 0.7116 0.9662
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.7508 0.7508

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 7.9433 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] 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
Potency (functional) 20.5962 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
Potency (functional) 23.1093 uM PubChem BioAssay. qHTS for Inhibitors of TGF-b: CCL64 Cells Orthogonal Assay for Cherry Picks. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.929 uM PubChem BioAssay. qHTS for Inhibitors of TGF-b: Confirmation of Cherry Picks. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (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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