Detailed information for compound 1546778

Basic information

Technical information
  • TDR Targets ID: 1546778
  • Name: 6-[(5,5-dimethyl-3-oxo-2-pentanoyl-1-cyclohex enyl)amino]hexanoic acid
  • MW: 337.454 | Formula: C19H31NO4
  • H donors: 2 H acceptors: 4 LogP: 3.81 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCC(=O)C1=C(NCCCCCC(=O)O)CC(CC1=O)(C)C
  • InChi: 1S/C19H31NO4/c1-4-5-9-15(21)18-14(12-19(2,3)13-16(18)22)20-11-8-6-7-10-17(23)24/h20H,4-13H2,1-3H3,(H,23,24)
  • InChiKey: VHDGIYFKPBVNGN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6-[[5,5-dimethyl-3-oxo-2-(1-oxopentyl)-1-cyclohexenyl]amino]hexanoic acid
  • 6-[(3-keto-5,5-dimethyl-2-valeryl-1-cyclohexenyl)amino]hexanoic acid
  • T0518-0924
  • MLS000773305
  • SMR000364024

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0021 0.0728 0.0728
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.3553 0.3553
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0021 0.0728 0.0728
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0021 0.0728 0.0728
Loa Loa (eye worm) hypothetical protein 0.0033 0.3553 0.3047
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.7028 0.6794
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0021 0.0728 0.0728
Loa Loa (eye worm) hypothetical protein 0.0027 0.217 0.1555
Onchocerca volvulus 0.0021 0.0728 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.7028 0.7028
Schistosoma mansoni tar DNA-binding protein 0.0062 1 1
Toxoplasma gondii LsmAD domain-containing protein 0.0027 0.217 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0021 0.0728 0.0728
Brugia malayi RNA recognition motif domain containing protein 0.0062 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0021 0.0728 0.0728
Onchocerca volvulus Protein ultraspiracle homolog 0.0021 0.0728 0.5
Schistosoma mansoni tar DNA-binding protein 0.0062 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0021 0.0728 0.0728
Schistosoma mansoni tar DNA-binding protein 0.0062 1 1
Schistosoma mansoni tar DNA-binding protein 0.0062 1 1
Schistosoma mansoni hypothetical protein 0.0033 0.3553 0.3047
Echinococcus multilocularis tar DNA binding protein 0.0062 1 1
Plasmodium vivax ataxin-2 like protein, putative 0.0027 0.217 0.5
Brugia malayi hypothetical protein 0.0027 0.217 0.217
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.217 0.5
Echinococcus granulosus tar DNA binding protein 0.0062 1 1
Brugia malayi ecdysteroid receptor 0.0021 0.0728 0.0728
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0021 0.0728 0.0728
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0021 0.0728 0.0728
Brugia malayi photoreceptor-specific nuclear receptor 0.0021 0.0728 0.0728
Loa Loa (eye worm) RNA binding protein 0.0062 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0021 0.0728 0.0728
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.7028 0.7028
Brugia malayi Steroid receptor seven-up type 2 0.0021 0.0728 0.0728
Brugia malayi nuclear hormone receptor 0.0021 0.0728 0.0728
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 1 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.217 0.5
Brugia malayi steroid hormone receptor 0.0021 0.0728 0.0728
Loa Loa (eye worm) cytochrome P450 family protein 0.0052 0.7896 0.773
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.217 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0021 0.0728 0.0728
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0021 0.0728 0.0728
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0021 0.0728 0.0728
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.217 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0021 0.0728 0.5
Leishmania major hypothetical protein, conserved 0.0027 0.217 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0021 0.0728 0.5
Brugia malayi nuclear receptor NHR-88 0.0021 0.0728 0.0728
Loa Loa (eye worm) TAR-binding protein 0.0062 1 1
Schistosoma mansoni tar DNA-binding protein 0.0062 1 1
Brugia malayi TAR-binding protein 0.0062 1 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.217 0.5
Brugia malayi Cytochrome P450 family protein 0.0052 0.7896 0.7896
Loa Loa (eye worm) hypothetical protein 0.0048 0.7028 0.6794
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0021 0.0728 0.0728

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0738 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) 14.7157 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 20.5962 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) 79.4328 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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