Detailed information for compound 1378028

Basic information

Technical information
  • TDR Targets ID: 1378028
  • Name: 1-[butyl-[2-hydroxy-3-(3-methylphenoxy)propyl ]amino]-3-(3-methylphenoxy)propan-2-ol
  • MW: 401.539 | Formula: C24H35NO4
  • H donors: 2 H acceptors: 2 LogP: 4.34 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCN(CC(COc1cccc(c1)C)O)CC(COc1cccc(c1)C)O
  • InChi: 1S/C24H35NO4/c1-4-5-12-25(15-21(26)17-28-23-10-6-8-19(2)13-23)16-22(27)18-29-24-11-7-9-20(3)14-24/h6-11,13-14,21-22,26-27H,4-5,12,15-18H2,1-3H3
  • InChiKey: LGFPCLMEHARZNY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • T5419251

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 flap structure-specific endonuclease 1 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Giardia lamblia Flap structure-specific endonuclease Get druggable targets OG5_127472 All targets in OG5_127472
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Leishmania major flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Loa Loa (eye worm) flap endonuclease-1 Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Brugia malayi Flap endonuclease-1 Get druggable targets OG5_127472 All targets in OG5_127472
Entamoeba histolytica Flap nuclease, putative Get druggable targets OG5_127472 All targets in OG5_127472
Cryptosporidium hominis flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Echinococcus granulosus flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Babesia bovis XPG N-terminal domain and XPG I-region domain containing protein Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma congolense flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Schistosoma japonicum ko:K04799 flap endonuclease-1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Plasmodium knowlesi flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium vivax flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Toxoplasma gondii flap structure-specific endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Cryptosporidium parvum flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium yoelii flap endonuclease-1-related Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania donovani flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium berghei flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania braziliensis flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Trichomonas vaginalis flap endonuclease-1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Neospora caninum flap endonuclease-1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium falciparum flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma brucei gambiense flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania infantum flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Echinococcus multilocularis flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Schistosoma mansoni flap endonuclease-1 Get druggable targets OG5_127472 All targets in OG5_127472
Theileria parva flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania mexicana flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei exonuclease, putative flap structure-specific endonuclease 1 380 aa 322 aa 24.5 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
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
Brugia malayi Flap endonuclease-1 0.0031 0.0298 0.0298
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0041 0.0425 1
Entamoeba histolytica hypothetical protein 0.0038 0.039 0.0238
Trichomonas vaginalis ap endonuclease, putative 0.0041 0.0425 0.0329
Onchocerca volvulus Huntingtin homolog 0.013 0.1653 0.4821
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0041 0.0425 1
Schistosoma mansoni hypothetical protein 0.015 0.1932 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0276 0.0276
Loa Loa (eye worm) TAR-binding protein 0.007 0.0826 0.0826
Schistosoma mansoni tar DNA-binding protein 0.007 0.0826 0.4276
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0041 0.0425 0.0425
Echinococcus granulosus flap endonuclease 1 0.0031 0.0298 0.0298
Onchocerca volvulus 0.0237 0.3132 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0309 0.4132 1
Echinococcus multilocularis flap endonuclease 1 0.0031 0.0298 0.0298
Loa Loa (eye worm) RNA binding protein 0.007 0.0826 0.0826
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0309 0.4132 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0276 0.143
Schistosoma mansoni tar DNA-binding protein 0.007 0.0826 0.4276
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0276 0.0276
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0151 0.1949 0.6225
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0695 0.0695
Schistosoma mansoni ap endonuclease 0.0041 0.0425 0.2198
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0041 0.0425 0.0329
Echinococcus granulosus GPCR family 2 0.0019 0.0127 0.0127
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0276 0.0276
Schistosoma mansoni ap endonuclease 0.0041 0.0425 0.2198
Schistosoma mansoni hypothetical protein 0.0038 0.039 0.2018
Loa Loa (eye worm) hypothetical protein 0.013 0.1653 0.1653
Mycobacterium ulcerans hypothetical protein 0.0041 0.0434 0.0037
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0695 0.0695
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0276 0.143
Trichomonas vaginalis ap endonuclease, putative 0.0041 0.0425 0.0329
Entamoeba histolytica hypothetical protein 0.0038 0.039 0.0238
Giardia lamblia Fructose-bisphosphate aldolase 0.0309 0.4132 1
Toxoplasma gondii exonuclease III APE 0.0041 0.0425 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0496 0.0496
Onchocerca volvulus 0.015 0.1932 0.5796
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0276 0.143
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0208 0.2736 0.2736
Brugia malayi hypothetical protein 0.0038 0.039 0.039
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0309 0.4132 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.039 0.039
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0127 0.0127
Schistosoma mansoni hypothetical protein 0.0019 0.0127 0.0659
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0309 0.4132 1
Entamoeba histolytica hypothetical protein 0.0038 0.039 0.0238
Loa Loa (eye worm) hypothetical protein 0.013 0.1653 0.1653
Loa Loa (eye worm) hypothetical protein 0.003 0.0276 0.0276
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0432 0.0432
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0276 0.143
Brugia malayi hypothetical protein 0.013 0.1653 0.1653
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0127 0.0127
Schistosoma mansoni tar DNA-binding protein 0.007 0.0826 0.4276
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0041 0.0425 0.0329
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0041 0.0425 1
Brugia malayi Pre-SET motif family protein 0.0208 0.2736 0.2736
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0261 0.0261
Brugia malayi Pre-SET motif family protein 0.003 0.0276 0.0276
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0309 0.4132 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0127 0.0127
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0151 0.1949 0.6186
Treponema pallidum fructose-bisphosphate aldolase 0.0309 0.4132 1
Mycobacterium tuberculosis Probable DNA polymerase III (alpha chain) DnaE2 (DNA nucleotidyltransferase) 0.0219 0.2889 1
Mycobacterium leprae PROBABLE DNA POLYMERASE III (ALPHA CHAIN) DNAE1 (DNA NUCLEOTIDYLTRANSFERASE) 0.0219 0.2889 1
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.039 0.2018
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.007 0.0826 0.0826
Mycobacterium tuberculosis Conserved hypothetical protein 0.0041 0.0434 0.0037
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0127 0.0127
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0127 0.0127
Brugia malayi TAR-binding protein 0.007 0.0826 0.0826
Mycobacterium ulcerans error-prone DNA polymerase 0.0218 0.2874 1
Entamoeba histolytica hypothetical protein 0.0038 0.039 0.0238
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0127 0.0127
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0309 0.4132 1
Loa Loa (eye worm) flap endonuclease-1 0.0031 0.0298 0.0298
Trichomonas vaginalis set domain proteins, putative 0.0237 0.3132 0.7392
Echinococcus multilocularis survival motor neuron protein 1 0.0734 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0309 0.4132 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0496 0.0496
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0309 0.4132 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0127 0.0127
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0496 0.2565
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0041 0.0425 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.015 0.1932 0.1932
Wolbachia endosymbiont of Brugia malayi DNA polymerase III alpha subunit 0.0218 0.2874 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1854 0.1854
Schistosoma mansoni hypothetical protein 0.0041 0.0432 0.2238
Loa Loa (eye worm) hypothetical protein 0.0734 1 1
Brugia malayi RNA binding protein 0.007 0.0826 0.0826
Schistosoma mansoni tar DNA-binding protein 0.007 0.0826 0.4276
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0309 0.4132 1
Brugia malayi MH2 domain containing protein 0.0144 0.1854 0.1854
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0041 0.0425 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0496 0.0496
Toxoplasma gondii flap structure-specific endonuclease 1, putative 0.0031 0.0298 0.1493
Schistosoma mansoni tar DNA-binding protein 0.007 0.0826 0.4276
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.039 0.039
Brugia malayi exodeoxyribonuclease III family protein 0.0041 0.0425 0.0425
Schistosoma mansoni hypothetical protein 0.0019 0.0127 0.0659
Schistosoma mansoni survival motor neuron protein 0.015 0.1932 1
Schistosoma mansoni flap endonuclease-1 0.0028 0.0257 0.1329
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0041 0.0425 1
Plasmodium vivax flap endonuclease 1, putative 0.0031 0.0298 0.1493
Echinococcus multilocularis GPCR, family 2 0.0019 0.0127 0.0127
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1854 0.1854
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0041 0.0425 0.0425
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0041 0.0425 0.0425
Schistosoma mansoni hypothetical protein 0.0019 0.0127 0.0659
Schistosoma mansoni hypothetical protein 0.0019 0.0127 0.0659
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0496 0.0496
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0496 0.0496
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0496 0.0496
Loa Loa (eye worm) hypothetical protein 0.006 0.0695 0.0695
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0127 0.0127
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0309 0.4132 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0695 0.0695
Echinococcus granulosus survival motor neuron protein 1 0.0734 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0496 0.2565
Onchocerca volvulus Huntingtin homolog 0.013 0.1653 0.4821
Treponema pallidum DNA polymerase III subunit alpha 0.0218 0.2874 0.6606
Brugia malayi RNA recognition motif domain containing protein 0.007 0.0826 0.0826
Chlamydia trachomatis DNA polymerase III subunit alpha 0.0218 0.2874 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0496 0.2565
Echinococcus multilocularis tar DNA binding protein 0.007 0.0826 0.0826
Loa Loa (eye worm) hypothetical protein 0.0041 0.0432 0.0432
Mycobacterium ulcerans DNA polymerase III subunit alpha 0.0218 0.2874 1
Mycobacterium tuberculosis Probable DNA polymerase III (alpha chain) DnaE1 (DNA nucleotidyltransferase) 0.0219 0.2889 1
Echinococcus granulosus tar DNA binding protein 0.007 0.0826 0.0826

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.8526 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) 3.6964 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) 10 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 for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 17.7828 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] ChEMBL. No reference
Potency (functional) 20.5962 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (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 MCF 10a normal breast cells. (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) 31.6228 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 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) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 37.6858 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 112.2018 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.