Detailed information for compound 1445898

Basic information

Technical information
  • TDR Targets ID: 1445898
  • Name: 2-[(2-hydroxy-2-phenylethyl)-(3-propan-2-ylox ypropyl)amino]-1-phenylethanol; oxalic acid
  • MW: 447.521 | Formula: C24H33NO7
  • H donors: 4 H acceptors: 6 LogP: 0.43 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(=O)O.CC(OCCCN(CC(c1ccccc1)O)CC(c1ccccc1)O)C
  • InChi: 1S/C22H31NO3.C2H2O4/c1-18(2)26-15-9-14-23(16-21(24)19-10-5-3-6-11-19)17-22(25)20-12-7-4-8-13-20;3-1(4)2(5)6/h3-8,10-13,18,21-22,24-25H,9,14-17H2,1-2H3;(H,3,4)(H,5,6)
  • InChiKey: CYZBNQKSPHCXML-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(2-hydroxy-2-phenyl-ethyl)-(3-isopropoxypropyl)amino]-1-phenyl-ethanol; oxalic acid
  • 2-[(2-hydroxy-2-phenylethyl)-(3-isopropoxypropyl)amino]-1-phenylethanol; oxalic acid
  • ethanedioic acid; 2-[(2-hydroxy-2-phenyl-ethyl)-(3-propan-2-yloxypropyl)amino]-1-phenyl-ethanol
  • T0520-0646
  • MLS000418080
  • SMR000264831

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4E Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
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
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
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
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.02 0.5661 0.5654
Giardia lamblia PHD finger protein 15 0.0035 0.0017 0.5
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0045 0.0029
Echinococcus multilocularis lysine specific demethylase 5A 0.0114 0.2695 0.2683
Loa Loa (eye worm) hypothetical protein 0.0079 0.1522 0.1508
Brugia malayi Pre-SET motif family protein 0.0251 0.7398 0.7393
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.7398 0.7393
Loa Loa (eye worm) hypothetical protein 0.0036 0.0045 0.0029
Loa Loa (eye worm) jmjC domain-containing protein 0.0114 0.2695 0.2683
Schistosoma mansoni jumonji/arid domain-containing protein 0.0114 0.2695 0.2683
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0045 0.0029
Echinococcus granulosus PHD finger protein rhinoceros 0.0035 0.0017 0.0017
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0186 0.5178 0.5178
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0328 1 0.5
Echinococcus granulosus jumonji domain containing protein 0.0049 0.0487 0.0487
Schistosoma mansoni jumonji/arid domain-containing protein 0.0114 0.2695 0.2683
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0208 0.5929 0.5929
Brugia malayi jmjC domain containing protein 0.0186 0.5178 0.517
Schistosoma mansoni jumonji domain containing protein 0.0163 0.4368 0.4359
Onchocerca volvulus 0.0036 0.0045 0.0034
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0045 0.0029
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0328 1 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.1297 0.1282
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0328 1 1
Echinococcus granulosus lysine specific demethylase 5A 0.0114 0.2695 0.2695
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.0487 0.0472
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0328 1 1
Brugia malayi jmjC domain containing protein 0.0114 0.2695 0.2683
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0045 0.0029
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0328 1 0.5
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0328 1 1
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0328 1 0.5
Echinococcus multilocularis transcription factor Dp 1 0.019 0.5289 0.5281
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0328 1 0.5
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0186 0.5178 0.517
Plasmodium falciparum phd finger protein, putative 0.0035 0.0017 0.5
Echinococcus granulosus transcription factor Dp 1 0.019 0.5289 0.5289
Trichomonas vaginalis set domain proteins, putative 0.0286 0.8583 0.5
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0045 0.0045
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0045 0.0029
Echinococcus granulosus peregrin 0.0035 0.0017 0.0017
Brugia malayi Pre-SET motif family protein 0.0036 0.0045 0.0029
Schistosoma mansoni retinoic acid receptor RXR 0.0208 0.5929 0.5923
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0328 1 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0045 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0045 0.0029
Plasmodium vivax SET domain protein, putative 0.0036 0.0045 1
Onchocerca volvulus 0.0286 0.8583 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.8184 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) 4.1475 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) 5.6234 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 7.9433 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) 10.4179 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) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 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
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
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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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.

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