Detailed information for compound 1518792

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 578.714 | Formula: C34H43FN2O5
  • H donors: 2 H acceptors: 4 LogP: 5.32 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 2
  • SMILES: C=CCC[C@H](C(=O)OC[C@@H]1CCCN1C(=O)[C@@H](CC(=O)N[C@@H](Cc1ccccc1)CO)CC=C)Cc1ccc(cc1)F
  • InChi: 1S/C34H43FN2O5/c1-3-5-13-28(20-26-15-17-29(35)18-16-26)34(41)42-24-31-14-9-19-37(31)33(40)27(10-4-2)22-32(39)36-30(23-38)21-25-11-7-6-8-12-25/h3-4,6-8,11-12,15-18,27-28,30-31,38H,1-2,5,9-10,13-14,19-24H2,(H,36,39)/t27-,28+,30+,31+/m1/s1
  • InChiKey: VMUUBLNWZMGROU-AXXAOYNRSA-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
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 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
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0006 0.0006
Schistosoma mansoni retinoic acid receptor RXR 0.001 0.0006 0.0006
Echinococcus granulosus decaprenyl diphosphate synthase subunit 1 0.0222 0.2439 0.2439
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.0767 0.0767
Echinococcus multilocularis prenyl (decaprenyl) diphosphate synthase 0.0222 0.2439 0.2439
Schistosoma mansoni steroid hormone receptor ad4bp 0.001 0.0006 0.0006
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.088 1 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0006 0.0006
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.001 0.0006 0.0006
Echinococcus granulosus prenyl decaprenyl diphosphate synthase 0.0222 0.2439 0.2439
Echinococcus granulosus farnesyl pyrophosphate synthase 0.088 1 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0106 0.0106
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.001 0.0006 0.0006
Schistosoma mansoni farnesyl pyrophosphate synthase 0.088 1 1
Brugia malayi Steroid receptor seven-up type 2 0.001 0.0006 0.0006
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.0767 0.0767
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0579 0.0579
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0767 0.0767
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.001 0.0006 0.0006
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.001 0.0006 0.0006
Giardia lamblia Farnesyl diphosphate synthase 0.088 1 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.001 0.0006 0.0006
Schistosoma mansoni geranylgeranyl pyrophosphate synthase 0.0222 0.2439 0.2439
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0106 0.0106
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0106 0.0106
Schistosoma mansoni thyroid hormone receptor 0.001 0.0006 0.0006
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.001 0.0006 0.0006
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.088 1 1
Loa Loa (eye worm) steroid hormone receptor 0.001 0.0006 0.0006
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.001 0.0006 0.0006
Echinococcus granulosus tar DNA binding protein 0.0076 0.0767 0.0767
Brugia malayi Nuclear hormone receptor family member nhr-41 0.001 0.0006 0.0006
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.001 0.0006 0.0006
Schistosoma mansoni glutathione synthetase 0.0222 0.2439 0.2439
Brugia malayi Nuclear hormone receptor family member nhr-1 0.001 0.0006 0.0006
Echinococcus granulosus FTZ F1 alpha 0.001 0.0006 0.0006
Loa Loa (eye worm) hypothetical protein 0.001 0.0006 0.0006
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0106 0.0106
Echinococcus multilocularis tar DNA binding protein 0.0076 0.0767 0.0767
Schistosoma mansoni nuclear hormone receptor 0.001 0.0006 0.0006
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0006 0.0006
Schistosoma mansoni Tr4/Tr2 (homologue) 0.001 0.0006 0.0006
Brugia malayi nuclear hormone receptor 0.001 0.0006 0.0006
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.001 0.0006 0.0006
Loa Loa (eye worm) hypothetical protein 0.001 0.0006 0.0006
Schistosoma mansoni hypothetical protein 0.0041 0.036 0.036
Loa Loa (eye worm) geranylgeranyl pyrophosphate synthetase 0.0222 0.2439 0.2439
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.001 0.0006 0.0006
Schistosoma mansoni hypothetical protein 0.0019 0.0106 0.0106
Echinococcus multilocularis farnesyl pyrophosphate synthase 0.088 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.001 0.0006 0.0006
Brugia malayi ecdysteroid receptor 0.001 0.0006 0.0006
Echinococcus multilocularis geranylgeranyl pyrophosphate synthase 0.0222 0.2439 0.2439
Leishmania major farnesyl pyrophosphate synthase 0.088 1 1
Schistosoma mansoni coup transcription factor 0.001 0.0006 0.0006
Loa Loa (eye worm) hypothetical protein 0.001 0.0006 0.0006
Schistosoma mansoni trans-prenyltransferase 0.0222 0.2439 0.2439
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.001 0.0006 0.0006
Brugia malayi geranylgeranyl pyrophosphate synthetase 0.0222 0.2439 0.2439
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.088 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0006 0.0006
Loa Loa (eye worm) hypothetical protein 0.001 0.0006 0.0006
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.001 0.0006 0.0006
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0106 0.0106
Brugia malayi Nuclear hormone receptor family member nhr-40 0.001 0.0006 0.0006
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0222 0.2439 0.5
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0222 0.2439 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0006 0.0006
Plasmodium vivax geranylgeranyl pyrophosphate synthase 0.088 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.001 0.0006 0.0006
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0006 0.0006
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1545 0.1545
Echinococcus granulosus geranylgeranyl pyrophosphate synthase 0.0222 0.2439 0.2439
Entamoeba histolytica bifunctional short chain isoprenyl diphosphate synthase, putative 0.0222 0.2439 0.5
Loa Loa (eye worm) polyprenyl synthetase 0.0222 0.2439 0.2439
Onchocerca volvulus Bile acid receptor homolog 0.001 0.0006 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.001 0.0006 0.0006
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0579 0.0579
Brugia malayi nuclear receptor NHR-88 0.001 0.0006 0.0006
Schistosoma mansoni retinoid-x-receptor (RXR) 0.001 0.0006 0.0006
Loa Loa (eye worm) hypothetical protein 0.0041 0.036 0.036
Loa Loa (eye worm) TAR-binding protein 0.0076 0.0767 0.0767
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.001 0.0006 0.0006
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 0.088 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0006 0.0006
Trypanosoma brucei farnesyl pyrophosphate synthase 0.088 1 1
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.088 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.001 0.0006 0.0006
Echinococcus multilocularis FTZ F1 alpha 0.001 0.0006 0.0006
Brugia malayi Nuclear hormone receptor family member nhr-49 0.001 0.0006 0.0006
Brugia malayi Nuclear hormone receptor family member nhr-31 0.001 0.0006 0.0006
Loa Loa (eye worm) hypothetical protein 0.006 0.0579 0.0579
Trypanosoma cruzi farnesyl pyrophosphate synthase 0.088 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.001 0.0006 0.0006
Onchocerca volvulus 0.001 0.0006 0.5
Echinococcus multilocularis GPCR, family 2 0.0019 0.0106 0.0106
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0106 0.0106
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0106 0.0106
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0006 0.0006
Echinococcus granulosus ecdysone induced protein 78C 0.001 0.0006 0.0006
Brugia malayi Nuclear hormone receptor family member nhr-14 0.001 0.0006 0.0006
Entamoeba histolytica geranylgeranyl pyrophosphate synthetase, putative 0.0222 0.2439 0.5
Loa Loa (eye worm) hypothetical protein 0.001 0.0006 0.0006
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0767 0.0767
Loa Loa (eye worm) polyprenyl synthetase 0.088 1 1
Schistosoma mansoni hypothetical protein 0.0019 0.0106 0.0106
Brugia malayi MH2 domain containing protein 0.0144 0.1545 0.1545
Loa Loa (eye worm) hypothetical protein 0.001 0.0006 0.0006
Echinococcus multilocularis thyroid hormone receptor alpha 0.001 0.0006 0.0006
Loa Loa (eye worm) RNA binding protein 0.0076 0.0767 0.0767
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0767 0.0767
Brugia malayi Polyprenyl synthetase family protein 0.0222 0.2439 0.2439
Schistosoma mansoni thyroid hormone receptor 0.001 0.0006 0.0006
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.001 0.0006 0.0006
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.088 1 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0767 0.0767
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.036 0.036
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.001 0.0006 0.0006
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.001 0.0006 0.0006
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.001 0.0006 0.0006
Brugia malayi steroid hormone receptor 0.001 0.0006 0.0006
Echinococcus multilocularis decaprenyl diphosphate synthase subunit 1 0.0222 0.2439 0.2439
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0006 0.0006
Onchocerca volvulus Protein ultraspiracle homolog 0.001 0.0006 0.5
Loa Loa (eye worm) hypothetical protein 0.001 0.0006 0.0006
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0579 0.0579
Entamoeba histolytica geranylgeranyl pyrophosphate synthase, putative 0.0222 0.2439 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.001 0.0006 0.5
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.088 1 1
Echinococcus granulosus GPCR family 2 0.0019 0.0106 0.0106
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.001 0.0006 0.0006
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0767 0.0767
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1545 0.1545
Loa Loa (eye worm) hypothetical protein 0.001 0.0006 0.0006
Brugia malayi photoreceptor-specific nuclear receptor 0.001 0.0006 0.0006
Schistosoma mansoni hypothetical protein 0.0019 0.0106 0.0106
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0006 0.0006
Schistosoma mansoni hypothetical protein 0.0019 0.0106 0.0106
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.001 0.0006 0.0006
Brugia malayi TAR-binding protein 0.0076 0.0767 0.0767
Chlamydia trachomatis geranylgeranyl pyrophosphate synthase 0.0222 0.2439 0.5
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.088 1 1
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.088 1 0.5
Mycobacterium leprae PROBABLE POLYPRENYL-DIPHOSPHATE SYNTHASE GRCC1 (POLYPRENYL PYROPHOSPHATE SYNTHETASE) 0.0222 0.2439 0.5
Treponema pallidum octaprenyl-diphosphate synthase 0.0222 0.2439 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0106 0.0106
Brugia malayi RNA binding protein 0.0076 0.0767 0.0767

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) 69.509 uM PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 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) 29.081 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (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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