Detailed information for compound 1308207

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 413.511 | Formula: C26H27N3O2
  • H donors: 1 H acceptors: 2 LogP: 4.19 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CCCN(C1)C/C=C/c1ccccc1)Nc1ccccc1Oc1cccnc1
  • InChi: 1S/C26H27N3O2/c30-26(28-24-14-4-5-15-25(24)31-23-13-6-16-27-19-23)22-12-8-18-29(20-22)17-7-11-21-9-2-1-3-10-21/h1-7,9-11,13-16,19,22H,8,12,17-18,20H2,(H,28,30)/b11-7+
  • InChiKey: YOKBPLZKZAGVRJ-YRNVUSSQSA-N  

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 ATPase family, AAA domain containing 5 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
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225

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
Echinococcus multilocularis expressed conserved protein 0.0095 0.0259 0.0253
Mycobacterium tuberculosis Putative acetyl hydrolase MbtJ 0.0051 0.0113 0.1525
Loa Loa (eye worm) hypothetical protein 0.0101 0.028 0.0277
Mycobacterium ulcerans esterase/lipase 0.0051 0.0113 0.1235
Mycobacterium tuberculosis Probable hydrolase 0.0037 0.0068 0.0913
Schistosoma mansoni hypothetical protein 0.0042 0.0082 0.0076
Onchocerca volvulus 0.0037 0.0068 0.4912
Echinococcus multilocularis protein dispatched 1 0.0049 0.0108 0.0101
Echinococcus multilocularis Niemann Pick C1 protein 0.0144 0.0424 0.0418
Mycobacterium tuberculosis Probable lipase LipH 0.0051 0.0113 0.1525
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0299 0.0943 1
Mycobacterium tuberculosis Probable non lipolytic carboxylesterase NlhH 0.0051 0.0113 0.1525
Loa Loa (eye worm) hypothetical protein 0.0043 0.0087 0.0084
Trichomonas vaginalis Esterase, putative 0.0051 0.0113 0.1123
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0024 0.0197
Mycobacterium tuberculosis Probable lipase/esterase LipN 0.0051 0.0113 0.1525
Mycobacterium ulcerans lipase LipH 0.0051 0.0113 0.1235
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0008 0.0005
Mycobacterium ulcerans lipase LipU 0.0051 0.0113 0.1235
Mycobacterium tuberculosis Conserved protein 0.0037 0.0068 0.0913
Mycobacterium leprae conserved hypothetical protein 0.0037 0.0068 0.1074
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.3004 1 1
Mycobacterium ulcerans carboxylesterase LipQ 0.0051 0.0113 0.1235
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0299 0.0943 1
Mycobacterium ulcerans hypothetical protein 0.0024 0.0024 0.0231
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.0068 0.0638
Schistosoma mansoni hypothetical protein 0.0037 0.0066 0.0059
Schistosoma mansoni ap endonuclease 0.0019 0.0008 0.0002
Schistosoma mansoni ap endonuclease 0.0019 0.0008 0.0002
Mycobacterium ulcerans esterase LipO 0.0051 0.0113 0.1235
Mycobacterium tuberculosis Probable esterase LipO 0.0051 0.0113 0.1525
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0024 0.017
Loa Loa (eye worm) glutaminase 2 0.0283 0.0891 0.0888
Trypanosoma brucei Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0051 0.0113 1
Echinococcus granulosus Niemann Pick C1 protein 0.0144 0.0424 0.0418
Entamoeba histolytica acyl-coA synthetase, putative 0.0024 0.0024 0.017
Schistosoma mansoni hypothetical protein 0.0042 0.0082 0.0076
Loa Loa (eye worm) hypothetical protein 0.0037 0.0068 0.0064
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0043 0.0087 0.0084
Toxoplasma gondii alpha/beta hydrolase fold domain-containing protein 0.0051 0.0113 1
Mycobacterium tuberculosis Conserved protein 0.0037 0.0068 0.0913
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0024 0.0322
Toxoplasma gondii ABC1 family protein 0.0037 0.0068 0.5682
Leishmania major hypothetical protein, conserved 0.0037 0.0068 0.5682
Loa Loa (eye worm) hypothetical protein 0.0024 0.0024 0.0021
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0024 0.1513
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0.0068 0.0061
Brugia malayi Niemann-Pick C1 protein precursor 0.0101 0.028 0.3088
Mycobacterium tuberculosis Possible lipase LipU 0.0051 0.0113 0.1525
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0299 0.0943 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.0008 0.0052
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0299 0.0943 1
Mycobacterium tuberculosis Probable esterase LipM 0.0051 0.0113 0.1525
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0066 0.0059
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0144 0.1557
Echinococcus multilocularis sterol regulatory element binding protein 0.0043 0.0087 0.0081
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0008 0.0002
Mycobacterium ulcerans esterase LipW 0.0051 0.0113 0.1235
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0068 0.5682
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0008 0.0002
Loa Loa (eye worm) beta-lactamase 0.0037 0.0068 0.0064
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0102 0.0285 0.0279
Entamoeba histolytica hypothetical protein 0.0037 0.0066 0.0619
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0068 0.5682
Trypanosoma brucei hypothetical protein, conserved 0.0037 0.0068 0.5682
Trypanosoma cruzi Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0051 0.0113 1
Trypanosoma cruzi serine peptidase, Clan SC, Family S9D 0.0051 0.0113 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0024 0.0322
Mycobacterium ulcerans hypothetical protein 0.0051 0.0113 0.1235
Mycobacterium tuberculosis Probable carboxylesterase LipQ 0.0051 0.0113 0.1525
Trichomonas vaginalis conserved hypothetical protein 0.0051 0.0113 0.1123
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0146 0.0431 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0008 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0008 0.0107
Loa Loa (eye worm) glutaminase 0.0283 0.0891 0.0888
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0008 0.0017
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0024 0.017
Treponema pallidum N-acetylphosphinothricin-tripetide-deacetylase 0.0051 0.0113 0.1123
Schistosoma mansoni hypothetical protein 0.0041 0.008 0.0074
Loa Loa (eye worm) hypothetical protein 0.0024 0.0024 0.0021
Brugia malayi CHE-14 protein 0.0043 0.0087 0.0914
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0144 0.0141
Brugia malayi beta-lactamase family protein 0.0037 0.0068 0.0692
Mycobacterium tuberculosis Probable lipase LipE 0.0037 0.0068 0.0913
Plasmodium vivax hypothetical protein, conserved 0.0037 0.0068 1
Mycobacterium tuberculosis Possible esterase LipW 0.0051 0.0113 0.1525
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0024 0.0231
Loa Loa (eye worm) hypothetical protein 0.3004 1 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0299 0.0943 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0299 0.0943 1
Leishmania major hypothetical protein, conserved 0.0051 0.0113 1
Entamoeba histolytica hypothetical protein 0.0037 0.0066 0.0619
Echinococcus granulosus Protein patched homolog 1 0.0043 0.0087 0.0081
Echinococcus granulosus Niemann Pick C1 protein 0.0101 0.028 0.0273
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0146 0.0431 0.4821
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0024 0.0231
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.3004 1 1
Brugia malayi beta-lactamase 0.0037 0.0068 0.0692
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0101 0.028 0.2906
Loa Loa (eye worm) hypothetical protein 0.0037 0.0068 0.0064
Schistosoma mansoni hypothetical protein 0.0042 0.0082 0.0076
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0144 0.1557
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.0068 0.0638
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0008 0.0719
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0.0068 0.0061
Mycobacterium ulcerans lipase LipI 0.0051 0.0113 0.1235
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0068 0.0638
Mycobacterium tuberculosis Probable esterase/lipase LipF 0.0051 0.0113 0.1525
Mycobacterium ulcerans hypothetical protein 0.0037 0.0068 0.0724
Entamoeba histolytica hypothetical protein 0.0037 0.0066 0.0619
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0037 0.0068 0.0913
Loa Loa (eye worm) hypothetical protein 0.006 0.0144 0.0141
Loa Loa (eye worm) hypothetical protein 0.0037 0.0068 0.0064
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0238 0.0741 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0146 0.0431 0.5823
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0037 0.0068 0.0913
Toxoplasma gondii alpha/beta hydrolase fold domain-containing protein 0.0051 0.0113 1
Mycobacterium leprae Possible lipase LipU 0.0051 0.0113 0.2187
Loa Loa (eye worm) hypothetical protein 0.0019 0.0006 0.0003
Mycobacterium ulcerans lipase/esterase LipN 0.0051 0.0113 0.1235
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0068 0.0638
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0299 0.0943 1
Trypanosoma cruzi Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0051 0.0113 1
Trichomonas vaginalis glutaminase, putative 0.0283 0.0891 0.9446
Echinococcus granulosus expressed conserved protein 0.0095 0.0259 0.0253
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0024 0.0231
Mycobacterium ulcerans membrane-bound esterase LipM 0.0051 0.0113 0.1235
Schistosoma mansoni patched 1 0.0043 0.0087 0.0081
Schistosoma mansoni hypothetical protein 0.0042 0.0082 0.0076
Mycobacterium tuberculosis Probable esterase LipC 0.0051 0.0113 0.1525
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0008 0.5
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.3221 0.3216
Mycobacterium ulcerans lipase LipU 0.0051 0.0113 0.1235
Mycobacterium tuberculosis Probable lipase LipD 0.0037 0.0068 0.0913
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0003 0.0045
Echinococcus granulosus sterol regulatory element binding protein 0.0043 0.0087 0.0081
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.3004 1 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.012 0.0117
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0024 0.0197
Mycobacterium leprae Probable lipase LipE 0.0037 0.0068 0.1074
Echinococcus multilocularis hormone sensitive lipase 0.3004 1 1
Mycobacterium ulcerans acetyl hydrolase MbtJ 0.0051 0.0113 0.1235
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0006 0.0003
Brugia malayi glutaminase DH11.1 0.0283 0.0891 1
Trypanosoma cruzi Alpha/beta hydrolase domain-containing protein 0.0051 0.0113 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0068 0.0061
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0068 0.0638
Trichomonas vaginalis esterase, putative 0.0037 0.0068 0.0638
Brugia malayi beta-lactamase family protein 0.0037 0.0068 0.0692
Trichomonas vaginalis Esterase, putative 0.0051 0.0113 0.1123
Loa Loa (eye worm) hypothetical protein 0.0037 0.0068 0.0064
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0037 0.0068 0.0724
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0068 0.0061
Mycobacterium ulcerans beta-lactamase 0.0037 0.0068 0.0724
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0066 0.0059
Mycobacterium ulcerans esterase LipC 0.0051 0.0113 0.1235
Onchocerca volvulus 0.0037 0.0068 0.4912
Onchocerca volvulus 0.0051 0.0113 1
Mycobacterium ulcerans esterase/lipase LipP 0.0037 0.0068 0.0724
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0003 0.5
Schistosoma mansoni glutaminase 0.0283 0.0891 0.0886
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0299 0.0943 1
Mycobacterium tuberculosis Probable acetyl-hydrolase/esterase LipR 0.0051 0.0113 0.1525
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0066 0.0059
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0024 0.1513
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0037 0.0068 0.0913
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0024 0.1513
Entamoeba histolytica hypothetical protein 0.0037 0.0066 0.0619
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.008 0.0836
Brugia malayi aryl-acylamidase 0.0051 0.0113 0.1204
Loa Loa (eye worm) hypothetical protein 0.0041 0.008 0.0077
Loa Loa (eye worm) hypothetical protein 0.0037 0.0068 0.0064
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.0087 0.0849
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0024 0.0231
Brugia malayi hypothetical protein 0.0037 0.0066 0.0671
Leishmania major ecotin, putative 0.0051 0.0113 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0024 0.0231
Mycobacterium ulcerans lipase LipD 0.0037 0.0068 0.0724
Mycobacterium tuberculosis Conserved protein 0.0037 0.0068 0.0913
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0299 0.0943 1
Treponema pallidum fructose-bisphosphate aldolase 0.0299 0.0943 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0024 0.0021
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0024 0.0231
Onchocerca volvulus 0.0037 0.0068 0.4912
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0051 0.0113 0.0107
Trichomonas vaginalis Esterase, putative 0.0051 0.0113 0.1123
Loa Loa (eye worm) aryl-acylamidase 0.0051 0.0113 0.011
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.0068 0.0692
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0299 0.0943 1
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0024 0.0197
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.0068 0.0064
Echinococcus multilocularis Niemann Pick C1 protein 0.0101 0.028 0.0273
Loa Loa (eye worm) ammd protein 0.0051 0.0113 0.011
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0024 0.0231
Echinococcus multilocularis protein patched 0.0043 0.0087 0.0081
Mycobacterium ulcerans glutaminase 0.0283 0.0891 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0299 0.0943 1
Mycobacterium tuberculosis Probable esterase LipL 0.0037 0.0068 0.0913
Loa Loa (eye worm) hypothetical protein 0.0037 0.0068 0.0064

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.2213 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) 6.5104 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) 8.9125 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 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) 18.526 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
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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