Detailed information for compound 900379

Basic information

Technical information
  • TDR Targets ID: 900379
  • Name: methyl 3-[[2-(4-methylphenoxy)acetyl]amino]-4 -(4-methylpiperazin-1-yl)benzoate
  • MW: 397.467 | Formula: C22H27N3O4
  • H donors: 1 H acceptors: 2 LogP: 2.95 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1ccc(c(c1)NC(=O)COc1ccc(cc1)C)N1CCN(CC1)C
  • InChi: 1S/C22H27N3O4/c1-16-4-7-18(8-5-16)29-15-21(26)23-19-14-17(22(27)28-3)6-9-20(19)25-12-10-24(2)11-13-25/h4-9,14H,10-13,15H2,1-3H3,(H,23,26)
  • InChiKey: AYOHEJLRHFBCLB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[[2-(4-methylphenoxy)-1-oxoethyl]amino]-4-(4-methyl-1-piperazinyl)benzoic acid methyl ester
  • 3-[[2-(4-methylphenoxy)acetyl]amino]-4-(4-methylpiperazin-1-yl)benzoic acid methyl ester
  • methyl 3-[2-(4-methylphenoxy)ethanoylamino]-4-(4-methylpiperazin-1-yl)benzoate

Targets

Known targets for this compound

No curated genes were found associated with this compound

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 dehydratase 0.0333 0.0313 0.1044
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.6195 1 0.5
Entamoeba histolytica hypothetical protein 0.1742 0.2642 0.5
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.1742 0.2642 1
Leishmania major phosphopantetheinyl transferase-like protein 0.1742 0.2642 0.5
Treponema pallidum 4'-phosphopantetheinyl transferase 0.1742 0.2642 0.5
Echinococcus multilocularis L aminoadipate semialdehyde 0.6195 1 1
Loa Loa (eye worm) hypothetical protein 0.6195 1 1
Brugia malayi maoC like domain containing protein 0.0333 0.0313 0.0313
Onchocerca volvulus 0.6195 1 1
Loa Loa (eye worm) short chain dehydrogenase/reductase family oxidoreductase 0.0168 0.0041 0.0041
Mycobacterium tuberculosis Probable 3-hydroxyacyl-thioester dehydratase HtdY 0.0333 0.0313 0.1044
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.1742 0.2642 0.5
Mycobacterium leprae conserved hypothetical protein 0.1742 0.2642 0.5
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.1742 0.2642 1
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.1742 0.2642 0.5
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.1742 0.2642 0.5
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.1742 0.2642 1
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0168 0.0041 0.0041
Mycobacterium ulcerans hypothetical protein 0.0333 0.0313 0.1044
Mycobacterium tuberculosis Probable dehydrogenase. Possible 2-enoyl acyl-CoA hydratase. 0.0333 0.0313 0.1044
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.1742 0.2642 0.5
Loa Loa (eye worm) hypothetical protein 0.0333 0.0313 0.0313
Trypanosoma brucei hypothetical protein, conserved 0.1742 0.2642 0.5
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.1742 0.2642 1
Echinococcus granulosus L aminoadipate semialdehyde 0.6195 1 0.5
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.1742 0.2642 1
Toxoplasma gondii sterol carrier protein-2 HAD-2SCP-2 0.0298 0.0256 0.0627

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 150 um PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)] ChEMBL. No reference
EC50 (functional) > 150 um PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)] ChEMBL. No reference
Potency (functional) 10.4179 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) 11.6891 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) 89.1251 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

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.

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