Detailed information for compound 1454703

Basic information

Technical information
  • TDR Targets ID: 1454703
  • Name: N-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)et hyl]cyclohexanecarboxamide
  • MW: 358.431 | Formula: C20H26N2O4
  • H donors: 2 H acceptors: 3 LogP: 3.77 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(c2c1cc(CCNC(=O)C1CCCCC1)c(n2)O)OC
  • InChi: 1S/C20H26N2O4/c1-25-16-8-9-17(26-2)18-15(16)12-14(20(24)22-18)10-11-21-19(23)13-6-4-3-5-7-13/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,21,23)(H,22,24)
  • InChiKey: MTBJZZVFIXJAGM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-(2-keto-5,8-dimethoxy-1H-quinolin-3-yl)ethyl]cyclohexanecarboxamide
  • EU-0024886
  • MLS000091002
  • N-[2-(5,8-dimethoxy-2-oxo-1,2-dihydroquinolin-3-yl)ethyl]cyclohexanecarboxamide
  • SMR000025593
  • ZINC03911681

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase 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
Leishmania major 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
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
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_126554 All targets in OG5_126554
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans 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 ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative 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
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
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 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.8901 0.8901
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.0854 0.0716
Toxoplasma gondii NAC domain-containing protein 0.0161 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0161 1 0.5
Brugia malayi Cytochrome P450 family protein 0.0023 0.0854 0.0716
Plasmodium falciparum basic transcription factor 3b, putative 0.0161 1 0.5
Leishmania major basic transcription factor 3a, putative 0.0161 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.0854 0.0854
Trypanosoma cruzi transcription factor btf3, putative 0.0161 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.4181 1
Leishmania major cytochrome p450-like protein 0.0023 0.0854 0.0716
Trypanosoma brucei cytochrome P450, putative 0.0023 0.0854 0.0716
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.4181 0.4093
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.4181 0.4093
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.4181 0.4093
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.4181 1
Schistosoma mansoni transcription factor btf3 0.0161 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.8901 0.8901
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.0854 0.0716
Mycobacterium leprae putative cytochrome p450 0.0013 0.0149 0.5
Trypanosoma brucei transcription factor BTF3, putative 0.0161 1 1
Loa Loa (eye worm) CYP4Cod1 0.0023 0.0854 0.0854
Loa Loa (eye worm) cytochrome P450 family protein 0.0036 0.1685 0.1685
Brugia malayi Cytochrome P450 family protein 0.0023 0.0854 0.0716
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0023 0.0854 0.1749
Brugia malayi MH2 domain containing protein 0.0144 0.8901 0.8884
Echinococcus multilocularis transcription factor btf3 0.0161 1 1
Entamoeba histolytica hypothetical protein 0.0161 1 0.5
Brugia malayi Cytochrome P450 family protein 0.0036 0.1685 0.1559
Echinococcus granulosus transcription factor btf3 0.0161 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0161 1 0.5
Plasmodium vivax basic transcription factor 3b, putative 0.0161 1 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.0854 0.0854
Trypanosoma cruzi transcription factor btf3, putative 0.0161 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0161 1 0.5
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.4181 1
Entamoeba histolytica transcription factor BTF3, putative 0.0161 1 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0013 0.0149 0.5
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.4181 0.4093
Loa Loa (eye worm) ICD-1 protein 0.0161 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.4181 0.4093
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.4181 0.4093
Loa Loa (eye worm) cytochrome P450 0.0013 0.0149 0.0149
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.4181 1

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 8.912509381 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 10 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 19.95262315 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) 5.6234 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) 5.6234 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) = 14.1254 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) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay to Find Inhibitors of Phosphoglycerate Kinase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 398.1072 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the Phosphatase Activity of Eya2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488939] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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