Detailed information for compound 1423428

Basic information

Technical information
  • TDR Targets ID: 1423428
  • Name: 2-[1-(1,3-benzodioxol-5-yl)-3-diethylaminopro pyl]-3,5-dimethoxyphenol
  • MW: 387.469 | Formula: C22H29NO5
  • H donors: 1 H acceptors: 1 LogP: 4.16 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(CCC(c1c(O)cc(cc1OC)OC)c1ccc2c(c1)OCO2)CC
  • InChi: 1S/C22H29NO5/c1-5-23(6-2)10-9-17(15-7-8-19-20(11-15)28-14-27-19)22-18(24)12-16(25-3)13-21(22)26-4/h7-8,11-13,17,24H,5-6,9-10,14H2,1-4H3
  • InChiKey: ZGTCXQQGCBRQOO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[1-(1,3-benzodioxol-5-yl)-3-diethylamino-propyl]-3,5-dimethoxy-phenol
  • MLS000879498
  • SMR000465519

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0455 0.2599 1
Toxoplasma gondii sterol carrier protein-2 HAD-2SCP-2 0.0107 0.0382 0.0902
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0455 0.2599 0.5
Echinococcus granulosus L aminoadipate semialdehyde 0.1619 1 0.5
Mycobacterium tuberculosis Probable 3-hydroxyacyl-thioester dehydratase HtdY 0.0119 0.0459 0.1767
Mycobacterium ulcerans dehydratase 0.0119 0.0459 0.1767
Loa Loa (eye worm) short chain dehydrogenase/reductase family oxidoreductase 0.006 0.0085 0.0057
Mycobacterium leprae conserved hypothetical protein 0.0455 0.2599 1
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0455 0.2599 0.5
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.006 0.0085 0.0327
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0455 0.2599 1
Mycobacterium tuberculosis Probable dehydrogenase. Possible 2-enoyl acyl-CoA hydratase. 0.0119 0.0459 0.1767
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0455 0.2599 1
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0455 0.2599 1
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0455 0.2599 1
Leishmania major phosphopantetheinyl transferase-like protein 0.0455 0.2599 0.5
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0455 0.2599 0.5
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.006 0.0085 0.0327
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0455 0.2599 0.5
Entamoeba histolytica hypothetical protein 0.0455 0.2599 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0455 0.2599 0.5
Echinococcus multilocularis L aminoadipate semialdehyde 0.1619 1 0.5
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0455 0.2599 0.5
Loa Loa (eye worm) hypothetical protein 0.0119 0.0459 0.0432
Loa Loa (eye worm) hypothetical protein 0.1619 1 1
Onchocerca volvulus 0.1619 1 1
Brugia malayi maoC like domain containing protein 0.0119 0.0459 0.0432
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.006 0.0085 0.0327
Mycobacterium ulcerans hypothetical protein 0.0119 0.0459 0.1767
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.1619 1 0.5
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.006 0.0085 0.0057

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.4716 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) 2.9362 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) = 15.8489 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 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) 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
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.