Detailed information for compound 1324497

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 388.888 | Formula: C21H25ClN2O3
  • H donors: 1 H acceptors: 2 LogP: 3.52 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(C(=O)CCOc1ccc(cc1)C)CC(=O)NCc1ccc(cc1)Cl
  • InChi: 1S/C21H25ClN2O3/c1-3-24(15-20(25)23-14-17-6-8-18(22)9-7-17)21(26)12-13-27-19-10-4-16(2)5-11-19/h4-11H,3,12-15H2,1-2H3,(H,23,25)
  • InChiKey: OQVCDYVOTKLNOW-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 glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Trypanosoma brucei gambiense ATP-dependent phosphofructokinase,6-phospho-1-fructokinase No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) Get druggable targets OG5_126758 All targets in OG5_126758
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Trichomonas vaginalis phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Loa Loa (eye worm) 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Loa Loa (eye worm) 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase Get druggable targets OG5_126758 All targets in OG5_126758
Leishmania mexicana 6-phospho-1-fructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Brugia malayi phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Schistosoma mansoni 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Schistosoma japonicum ko:K00850 6-phosphofructokinase [EC2.7.1.11], putative Get druggable targets OG5_126758 All targets in OG5_126758
Loa Loa (eye worm) phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Candida albicans phosphofructokinase alpha subunit that can functionally substitute for S. cerevisiae PFK1 (YGR240C) Get druggable targets OG5_126758 All targets in OG5_126758
Trichomonas vaginalis phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Trichomonas vaginalis phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Leishmania infantum ATP-dependent phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal Get druggable targets OG5_126758 All targets in OG5_126758
Echinococcus granulosus 6 phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal Get druggable targets OG5_126758 All targets in OG5_126758
Candida albicans hypothetical protein Get druggable targets OG5_126758 All targets in OG5_126758
Entamoeba histolytica phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) Get druggable targets OG5_126758 All targets in OG5_126758
Entamoeba histolytica phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Brugia malayi 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Candida albicans phosphofructokinase beta-subunit that can functionally substitute for S. cerevisiae PFK2 (YMR205C) Get druggable targets OG5_126758 All targets in OG5_126758
Candida albicans phosphofructokinase alpha subunit that can functionally substitute for S. cerevisiae PFK1 (YGR240C) Get druggable targets OG5_126758 All targets in OG5_126758
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis 6 phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Trypanosoma brucei gambiense ATP-dependent phosphofructokinase,6-phospho-1-fructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Candida albicans phosphofructokinase beta-subunit that can functionally substitute for S. cerevisiae PFK2 (YMR205C) Get druggable targets OG5_126758 All targets in OG5_126758
Mycobacterium ulcerans 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Leishmania braziliensis ATP-dependent phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Entamoeba histolytica phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Trichomonas vaginalis phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Leishmania donovani ATP-dependent 6-phosphofructokinase, glycosomal Get druggable targets OG5_126758 All targets in OG5_126758
Schistosoma mansoni 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Leishmania major ATP-dependent phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Trypanosoma congolense ATP-dependent 6-phosphofructokinase, glycosomal Get druggable targets OG5_126758 All targets in OG5_126758
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0131 0.0173 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0024 0.0557
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0035 0.001 0.5
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0024 0.0024
Leishmania major ATP-dependent phosphofructokinase 0.0131 0.0173 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0024 0.0024
Loa Loa (eye worm) phosphofructokinase 0.0131 0.0173 0.0173
Trichomonas vaginalis esterase, putative 0.0043 0.0024 0.0837
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0024 0.0837
Loa Loa (eye worm) hypothetical protein 0.0043 0.0024 0.0024
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0024 0.0024
Toxoplasma gondii ABC1 family protein 0.0043 0.0024 1
Brugia malayi 6-phosphofructokinase 0.0131 0.0173 0.0173
Mycobacterium tuberculosis Conserved protein 0.0043 0.0024 0.0557
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0103 0.0125 0.7229
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0035 0.001 0.5
Entamoeba histolytica phosphofructokinase, putative 0.0131 0.0173 1
Brugia malayi beta-lactamase family protein 0.0043 0.0024 0.0024
Brugia malayi Bromodomain containing protein 0.0091 0.0104 0.0104
Mycobacterium ulcerans hypothetical protein 0.0043 0.0024 0.136
Loa Loa (eye worm) beta-lactamase 0.0043 0.0024 0.0024
Brugia malayi Bromodomain containing protein 0.0046 0.0028 0.0028
Mycobacterium ulcerans beta-lactamase 0.0043 0.0024 0.136
Brugia malayi PHD-finger family protein 0.003 0.0001 0.0001
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0024 0.136
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0024 0.0557
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.0072 0.0072
Brugia malayi phosphofructokinase 0.0131 0.0173 0.0173
Mycobacterium ulcerans 6-phosphofructokinase 0.0131 0.0173 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.002 0.002
Loa Loa (eye worm) hypothetical protein 0.0073 0.0075 0.0075
Trichomonas vaginalis phosphofructokinase, putative 0.0131 0.0173 1
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0024 0.136
Trypanosoma cruzi cytochrome P450, putative 0.0103 0.0125 0.7229
Echinococcus granulosus ceramide glucosyltransferase 0.5894 1 1
Toxoplasma gondii 6-phosphofructokinase 0.0035 0.001 0.4196
Brugia malayi Cytochrome P450 family protein 0.0103 0.0125 0.0125
Mycobacterium leprae Probable lipase LipE 0.0043 0.0024 0.136
Mycobacterium tuberculosis Conserved protein 0.0043 0.0024 0.0557
Loa Loa (eye worm) hypothetical protein 0.0052 0.0037 0.0037
Trypanosoma brucei cytochrome P450, putative 0.0103 0.0125 0.7229
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0131 0.0173 1
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0024 0.136
Trichomonas vaginalis phosphofructokinase, putative 0.0131 0.0173 1
Echinococcus multilocularis 6 phosphofructokinase 0.0131 0.0173 0.0173
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0035 0.001 0.5
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0024 0.136
Onchocerca volvulus Ceramide glucosyltransferase homolog 0.5894 1 1
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0024 0.0557
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0131 0.0173 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0024 0.0837
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0024 0.0557
Loa Loa (eye worm) hypothetical protein 0.0043 0.0024 0.0024
Loa Loa (eye worm) hypothetical protein 0.0043 0.0024 0.0024
Brugia malayi Cytochrome P450 family protein 0.0103 0.0125 0.0125
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0052 0.0052
Schistosoma mansoni 6-phosphofructokinase 0.0131 0.0173 0.0173
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0024 0.136
Loa Loa (eye worm) 6-phosphofructokinase 0.0131 0.0173 0.0173
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0024 0.0837
Giardia lamblia Ceramide glucosyltransferase 0.2672 0.4506 1
Brugia malayi beta-lactamase 0.0043 0.0024 0.0024
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0052 0.0052
Loa Loa (eye worm) cytochrome P450 family protein 0.0103 0.0125 0.0125
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0024 0.136
Toxoplasma gondii phosphofructokinase domain-containing protein 0.0035 0.001 0.4196
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0024 0.0557
Loa Loa (eye worm) hypothetical protein 0.0049 0.0033 0.0033
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.0072 0.0072
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0024 0.0024
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.0023 0.0023
Trichomonas vaginalis phosphofructokinase, putative 0.0131 0.0173 1
Leishmania major cytochrome p450-like protein 0.0103 0.0125 0.7229
Mycobacterium tuberculosis Conserved protein 0.0043 0.0024 0.0557
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0052 0.0052
Entamoeba histolytica phosphofructokinase, putative 0.0131 0.0173 1
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0131 0.0173 1
Schistosoma mansoni 6-phosphofructokinase 0.0131 0.0173 0.0173
Loa Loa (eye worm) hypothetical protein 0.0043 0.0024 0.0024
Schistosoma mansoni hypothetical protein 0.0041 0.002 0.002
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0024 1
Echinococcus multilocularis ceramide glucosyltransferase 0.5894 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0103 0.0125 0.0125
Schistosoma mansoni bromodomain containing protein 0.0076 0.008 0.008
Brugia malayi beta-lactamase family protein 0.0043 0.0024 0.0024
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0024 0.0024
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0024 0.0837
Leishmania major hypothetical protein, conserved 0.0043 0.0024 0.136
Trypanosoma cruzi cytochrome P450, putative 0.0103 0.0125 0.7229
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0024 0.0557
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0024 0.0557
Trichomonas vaginalis phosphofructokinase, putative 0.0131 0.0173 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.0023 0.0023
Schistosoma mansoni ceramide glucosyltransferase 0.5894 1 1
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0131 0.0173 0.4095
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0024 0.0024
Loa Loa (eye worm) CYP4Cod1 0.0103 0.0125 0.0125
Loa Loa (eye worm) hypothetical protein 0.0085 0.0095 0.0095
Mycobacterium ulcerans lipase LipD 0.0043 0.0024 0.136
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.002 0.002
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.0423 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.0028 0.0028
Loa Loa (eye worm) ceramide glucosyltransferase 0.5894 1 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0024 0.0024
Schistosoma mansoni ceramide glucosyltransferase 0.5894 1 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0024 0.0024
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0035 0.001 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.0052 0.0052
Echinococcus granulosus 6 phosphofructokinase 0.0131 0.0173 0.0173
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0024 0.0837
Entamoeba histolytica phosphofructokinase, putative 0.0131 0.0173 1
Brugia malayi 6-phosphofructokinase 0.0131 0.0173 0.0173
Toxoplasma gondii phosphofructokinase PFKII 0.0035 0.001 0.4196
Loa Loa (eye worm) 6-phosphofructokinase 0.0131 0.0173 0.0173

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1346 uM PUBCHEM_BIOASSAY: qHTS Assay to Find Inhibitors of T. brucei phosphofructokinase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488768, AID492961] ChEMBL. No reference
Potency (functional) 0.7079 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 4.4668 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (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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