Detailed information for compound 1401337

Basic information

Technical information
  • TDR Targets ID: 1401337
  • Name: T5314595
  • MW: 305.387 | Formula: C18H24FNO2
  • H donors: 1 H acceptors: 2 LogP: 3.57 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC1CCCC(C1C)C)CCC(=O)c1ccc(cc1)F
  • InChi: 1S/C18H24FNO2/c1-12-4-3-5-16(13(12)2)20-18(22)11-10-17(21)14-6-8-15(19)9-7-14/h6-9,12-13,16H,3-5,10-11H2,1-2H3,(H,20,22)
  • InChiKey: UXNFKGYRBKSRSM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • MLS000878118
  • SMR000377066

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
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 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0025 0.0618 0.0774
Loa Loa (eye worm) hypothetical protein 0.0041 0.2938 0.3172
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.736 0.9766
Loa Loa (eye worm) hypothetical protein 0.0046 0.3679 0.3972
Schistosoma mansoni zinc finger protein 0.0024 0.0435 0.0546
Brugia malayi Bromodomain containing protein 0.0046 0.3667 0.2673
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.7536 0.5
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0947 0.1257
Schistosoma mansoni bromodomain containing protein 0.0076 0.7978 1
Schistosoma mansoni hypothetical protein 0.0041 0.2938 0.3683
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.566 0.4979
Echinococcus granulosus zinc finger protein 0.0024 0.0435 0.0578
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.2938 0.183
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0947 0.1257
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.7536 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.736 0.9766
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.3258 0.4323
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0947 0.1188
Loa Loa (eye worm) hypothetical protein 0.0052 0.4417 0.4769
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.7536 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.4087 0.4413
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.566 0.6111
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.7536 0.9446
Loa Loa (eye worm) hypothetical protein 0.006 0.566 0.6111
Echinococcus multilocularis zinc finger protein 0.0024 0.0435 0.0578
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.7536 0.9446
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.0106 0.0114
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.7536 0.5
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0618 0.0667
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.3258 0.4323
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.7536 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.7536 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.9262 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.566 0.4979
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.7536 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.7536 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.2589 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 5.6234 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 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) 14.1254 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 20.7865 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) 23.7781 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] 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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