Detailed information for compound 1328589

Basic information

Technical information
  • TDR Targets ID: 1328589
  • Name: [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-( 2,6-dimethyl-4-morpholin-4-ylfuro[5,4-d]pyrim idin-5-yl)methanone
  • MW: 469.964 | Formula: C24H28ClN5O3
  • H donors: 0 H acceptors: 3 LogP: 3.87 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)N1CCN(CC1)C(=O)c1c(C)oc2c1c(nc(n2)C)N1CCOCC1)C
  • InChi: 1S/C24H28ClN5O3/c1-15-4-5-18(25)14-19(15)28-6-8-30(9-7-28)24(31)20-16(2)33-23-21(20)22(26-17(3)27-23)29-10-12-32-13-11-29/h4-5,14H,6-13H2,1-3H3
  • InChiKey: IUCHEHHJOXGERV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]-(2,6-dimethyl-4-morpholino-furo[5,4-d]pyrimidin-5-yl)methanone
  • [4-(5-chloro-2-methylphenyl)-1-piperazinyl]-(2,6-dimethyl-4-morpholino-5-furo[5,4-d]pyrimidinyl)methanone
  • [4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]-(2,6-dimethyl-4-morpholin-4-yl-furo[5,4-d]pyrimidin-5-yl)methanone
  • E948-1381
  • NCGC00126842-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0208 0.7244 1
Brugia malayi RNA binding protein 0.0063 0.1503 0.2076
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1503 0.1193
Echinococcus multilocularis tar DNA binding protein 0.0063 0.1503 0.1193
Brugia malayi TAR-binding protein 0.0063 0.1503 0.2076
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0208 0.7244 1
Loa Loa (eye worm) RNA binding protein 0.0063 0.1503 0.2076
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0208 0.7244 1
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.1503 0.2076
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0726 0.1002
Echinococcus multilocularis proteasome (prosome, macropain) 0.0208 0.7244 1
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0208 0.7244 0.5
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0726 0.1002
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0208 0.7244 1
Brugia malayi beta-lactamase family protein 0.0043 0.0726 0.1002
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0208 0.7244 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0726 0.1002
Loa Loa (eye worm) hypothetical protein 0.0043 0.0726 0.1002
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0208 0.7244 1
Onchocerca volvulus 0.0043 0.0726 0.5
Brugia malayi beta-lactamase 0.0043 0.0726 0.1002
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0726 0.1002
Loa Loa (eye worm) hypothetical protein 0.0043 0.0726 0.1002
Loa Loa (eye worm) hypothetical protein 0.0043 0.0726 0.1002
Plasmodium falciparum proteasome subunit beta type-5 0.0208 0.7244 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.1503 0.2076
Echinococcus granulosus tar DNA binding protein 0.0063 0.1503 0.1193
Onchocerca volvulus 0.0043 0.0726 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0726 0.1002
Loa Loa (eye worm) hypothetical protein 0.0043 0.0726 0.1002
Loa Loa (eye worm) beta-lactamase 0.0043 0.0726 0.1002
Brugia malayi beta-lactamase family protein 0.0043 0.0726 0.1002
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1503 0.1193
Brugia malayi Proteasome A-type and B-type family protein 0.0208 0.7244 1
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0208 0.7244 0.5
Toxoplasma gondii proteasome subunit beta type, putative 0.0208 0.7244 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1503 0.1193
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0726 0.1002
Loa Loa (eye worm) TAR-binding protein 0.0063 0.1503 0.2076
Mycobacterium ulcerans proteasome PrcB 0.0208 0.7244 1
Leishmania major proteasome beta 5 subunit, putative 0.0208 0.7244 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0726 0.1002
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1503 0.1193
Leishmania major hypothetical protein, conserved 0.0043 0.0726 0.1002
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1503 0.1193
Plasmodium vivax proteasome subunit beta type-5, putative 0.0208 0.7244 1
Echinococcus granulosus proteasome prosome macropain 0.0208 0.7244 1
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0208 0.7244 1
Onchocerca volvulus 0.0043 0.0726 0.5
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0208 0.7244 0.7028
Toxoplasma gondii ABC1 family protein 0.0043 0.0726 0.1002
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0726 0.1002

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] 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

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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