Detailed information for compound 1426135

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 464.553 | Formula: C27H32N2O5
  • H donors: 1 H acceptors: 3 LogP: 3.79 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(Oc1ccc(cc1)C(=O)C1=C(O)C(=O)N(C1c1ccc(cc1)C)CCN1CCOCC1)C
  • InChi: 1S/C27H32N2O5/c1-18(2)34-22-10-8-21(9-11-22)25(30)23-24(20-6-4-19(3)5-7-20)29(27(32)26(23)31)13-12-28-14-16-33-17-15-28/h4-11,18,24,31H,12-17H2,1-3H3
  • InChiKey: FTALPZNDGBOUPU-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 hypoxia inducible factor 1, alpha subunit (basic helix-loop-helix transcription factor) Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi hypoxia-induced factor 1 Get druggable targets OG5_131074 All targets in OG5_131074
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) hypoxia-induced factor 1 Get druggable targets OG5_131074 All targets in OG5_131074
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131074 All targets in OG5_131074
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi hypothetical protein Get druggable targets OG5_131074 All targets in OG5_131074
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0193 0.2275 0.2275
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0324 0.4502 0.5
Loa Loa (eye worm) TAR-binding protein 0.0649 1 1
Echinococcus granulosus peptidase Clp S14 family 0.0213 0.2608 0.255
Schistosoma mansoni tar DNA-binding protein 0.0649 1 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0063 0.0078 0.5
Brugia malayi hypoxia-induced factor 1 0.0182 0.2086 0.2086
Loa Loa (eye worm) hypothetical protein 0.0324 0.4502 0.4458
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0324 0.4502 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0114 0.0938 0.0867
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0324 0.4502 0.4458
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0324 0.4502 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0193 0.2275 0.2214
Brugia malayi latrophilin 2 splice variant baaae 0.0417 0.607 0.607
Loa Loa (eye worm) hypothetical protein 0.0193 0.2275 0.2214
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0324 0.4502 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0324 0.4502 1
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0324 0.4502 0.4458
Loa Loa (eye worm) hypothetical protein 0.061 0.934 0.9335
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0213 0.2608 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0649 1 1
Loa Loa (eye worm) hypoxia-induced factor 1 0.0182 0.2086 0.2024
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.3264 0.3211
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0213 0.2608 0.4744
Schistosoma mansoni tar DNA-binding protein 0.0649 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.061 0.934 0.9335
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0324 0.4502 1
Brugia malayi Pre-SET motif family protein 0.0251 0.3264 0.3264
Echinococcus multilocularis peptidase Clp (S14 family) 0.0213 0.2608 0.255
Echinococcus granulosus GPCR family 2 0.0193 0.2275 0.2214
Brugia malayi TAR-binding protein 0.0649 1 1
Echinococcus granulosus tar DNA binding protein 0.0649 1 1
Echinococcus multilocularis tar DNA binding protein 0.0649 1 1
Schistosoma mansoni hypothetical protein 0.0193 0.2275 0.2275
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0063 0.0078 0.5
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0324 0.4502 0.5
Schistosoma mansoni hypothetical protein 0.0193 0.2275 0.2275
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0193 0.2275 0.2214
Brugia malayi Probable ClpP-like protease 0.0324 0.4502 0.4502
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.061 0.934 0.934
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0324 0.4502 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0114 0.0938 0.0938
Brugia malayi RNA recognition motif domain containing protein 0.0649 1 1
Schistosoma mansoni hypothetical protein 0.0193 0.2275 0.2275
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0213 0.2608 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0114 0.0938 0.0867
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0193 0.2275 0.2214
Loa Loa (eye worm) hypothetical protein 0.0197 0.2345 0.2285
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0324 0.4502 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.061 0.934 0.934
Echinococcus multilocularis GPCR, family 2 0.0193 0.2275 0.2214
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0193 0.2275 0.2214
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0114 0.0938 0.0867
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0112 0.0898 0.1854
Brugia malayi Latrophilin receptor protein 2 0.0193 0.2275 0.2275
Trichomonas vaginalis set domain proteins, putative 0.0286 0.3852 0.5
Loa Loa (eye worm) RNA binding protein 0.0649 1 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0112 0.0898 0.1854
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0324 0.4502 0.5
Brugia malayi hypothetical protein 0.0197 0.2345 0.2345
Schistosoma mansoni hypothetical protein 0.0417 0.607 0.607
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0109 0.085 0.085
Toxoplasma gondii hypothetical protein 0.0112 0.0898 0.1854
Loa Loa (eye worm) latrophilin receptor protein 2 0.0193 0.2275 0.2214
Schistosoma mansoni tar DNA-binding protein 0.0649 1 1
Schistosoma mansoni tar DNA-binding protein 0.0649 1 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0063 0.0078 0.5
Brugia malayi isocitrate dehydrogenase 0.0063 0.0078 0.0078
Brugia malayi Isocitrate dehydrogenase 0.0063 0.0078 0.0078
Schistosoma mansoni hypothetical protein 0.0193 0.2275 0.2275
Schistosoma mansoni tar DNA-binding protein 0.0649 1 1
Loa Loa (eye worm) hypothetical protein 0.0417 0.607 0.6039
Schistosoma mansoni peptidase Clp (S14 family) 0.0324 0.4502 0.4502
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0063 0.0078 0.5
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0324 0.4502 0.5
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0063 0.0078 0.5
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0063 0.0078 0.0078
Onchocerca volvulus 0.0286 0.3852 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 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) 6.3096 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ] ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ] 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) = 39.8107 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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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