Detailed information for compound 1446109

Basic information

Technical information
  • TDR Targets ID: 1446109
  • Name: [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopro pan-2-yl] 3-(4-oxo-1H-quinazolin-2-yl)propano ate
  • MW: 423.419 | Formula: C22H21N3O6
  • H donors: 2 H acceptors: 5 LogP: 2.69 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(OC(C(=O)NCc1ccc2c(c1)OCO2)C)CCc1nc(O)c2c(n1)cccc2
  • InChi: 1S/C22H21N3O6/c1-13(21(27)23-11-14-6-7-17-18(10-14)30-12-29-17)31-20(26)9-8-19-24-16-5-3-2-4-15(16)22(28)25-19/h2-7,10,13H,8-9,11-12H2,1H3,(H,23,27)(H,24,25,28)
  • InChiKey: IMZHQVJVAFDRTO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-2-oxo-ethyl] 3-(4-oxo-1H-quinazolin-2-yl)propanoate
  • 3-(4-oxo-1H-quinazolin-2-yl)propanoic acid [2-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-2-oxoethyl] ester
  • 3-(4-keto-1H-quinazolin-2-yl)propionic acid [2-(1,3-benzodioxol-5-ylmethylamino)-2-keto-1-methyl-ethyl] ester
  • [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxo-propan-2-yl] 3-(4-oxo-1H-quinazolin-2-yl)propanoate
  • MLS000058407
  • SMR000064079

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
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0262 0.1883 1
Brugia malayi TAR-binding protein 0.0207 0.1428 0.1807
Toxoplasma gondii ABC1 family protein 0.0042 0.0079 0.037
Leishmania major delta-4 fatty acid desaturase 0.0262 0.1883 0.1818
Plasmodium vivax hypothetical protein, conserved 0.0042 0.0079 0.0088
Trypanosoma brucei sphingolipid delta 4 desaturase, putative 0.0262 0.1883 0.1818
Loa Loa (eye worm) FAT-3 protein 0.0262 0.1883 0.2387
Brugia malayi acyl-CoA desaturase 0.0993 0.7855 1
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0262 0.1883 0.2991
Mycobacterium leprae Probable lipase LipE 0.0042 0.0079 0.5
Entamoeba histolytica hypothetical protein 0.0036 0.003 0.5
Loa Loa (eye worm) hypothetical protein 0.0042 0.0079 0.0088
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0042 0.0079 0.0088
Trypanosoma cruzi fatty acid desaturase, putative 0.0262 0.1883 0.1818
Trichomonas vaginalis set domain proteins, putative 0.0264 0.1893 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0993 0.7855 0.7838
Schistosoma mansoni fatty acid desaturase 0.0262 0.1883 0.2991
Loa Loa (eye worm) beta-lactamase 0.0042 0.0079 0.0088
Loa Loa (eye worm) hypothetical protein 0.0042 0.0079 0.0088
Brugia malayi Delta5 fatty acid desaturase 0.0262 0.1883 0.2387
Brugia malayi beta-lactamase family protein 0.0042 0.0079 0.0088
Mycobacterium ulcerans hypothetical protein 0.0262 0.1883 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.003 0.0048
Trypanosoma brucei delta-6 fatty acid desaturase, putative 0.0262 0.1883 0.1818
Mycobacterium tuberculosis Probable conserved membrane protein 0.0262 0.1883 0.982
Echinococcus granulosus tar DNA binding protein 0.0207 0.1428 0.2277
Onchocerca volvulus 0.1256 1 1
Plasmodium falciparum stearoyl-CoA desaturase 0.0993 0.7855 0.5
Brugia malayi Fatty acid desaturase family protein 0.0262 0.1883 0.2387
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0262 0.1883 0.1818
Trypanosoma brucei fatty acid desaturase, putative 0.1256 1 1
Schistosoma mansoni tar DNA-binding protein 0.0207 0.1428 0.2264
Entamoeba histolytica hypothetical protein 0.0036 0.003 0.5
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0993 0.7855 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0266 0.1916 1
Trypanosoma cruzi cytochrome b5-dependent oleate desaturase 0.0262 0.1883 0.1818
Schistosoma mansoni hypothetical protein 0.0036 0.003 0.0032
Onchocerca volvulus 0.0264 0.1893 0.1885
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0262 0.1883 1
Trypanosoma brucei delta-4 fatty acid desaturase 0.0262 0.1883 0.1818
Loa Loa (eye worm) hypothetical protein 0.0042 0.0079 0.0088
Leishmania major delta-12 fatty acid desaturase 0.0262 0.1883 0.1818
Leishmania major fatty-acid desaturase, putative 0.1256 1 1
Brugia malayi beta-lactamase family protein 0.0042 0.0079 0.0088
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0262 0.1883 0.982
Brugia malayi Pre-SET motif family protein 0.0232 0.1632 0.2067
Brugia malayi hypothetical protein 0.0036 0.003 0.0025
Schistosoma mansoni tar DNA-binding protein 0.0207 0.1428 0.2264
Trypanosoma cruzi sphingolipid delta 4 desaturase, putative 0.0262 0.1883 0.1818
Onchocerca volvulus 0.0042 0.0079 0.0069
Mycobacterium ulcerans hypothetical protein 0.0262 0.1883 1
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.0262 0.1883 1
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0262 0.1883 1
Onchocerca volvulus 0.0042 0.0079 0.0069
Trypanosoma cruzi fatty acid desaturase, putative 0.1256 1 1
Entamoeba histolytica hypothetical protein 0.0036 0.003 0.5
Schistosoma mansoni tar DNA-binding protein 0.0207 0.1428 0.2264
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0262 0.1883 0.1818
Echinococcus granulosus histone lysine methyltransferase setb 0.0033 0.001 0.0016
Mycobacterium ulcerans electron transfer protein FdxB 0.0262 0.1883 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0042 0.0079 0.0111
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0262 0.1883 0.1818
Brugia malayi RNA recognition motif domain containing protein 0.0207 0.1428 0.1807
Loa Loa (eye worm) hypothetical protein 0.0042 0.0079 0.0088
Mycobacterium tuberculosis Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f 0.0262 0.1883 0.982
Brugia malayi RNA binding protein 0.0207 0.1428 0.1807
Schistosoma mansoni tar DNA-binding protein 0.0207 0.1428 0.2264
Loa Loa (eye worm) fatty acid desaturase 0.0262 0.1883 0.2387
Schistosoma mansoni tar DNA-binding protein 0.0207 0.1428 0.2264
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0262 0.1883 0.3003
Echinococcus granulosus microtubule associated protein 2 0.0799 0.6272 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0042 0.0079 0.0126
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.0079 0.0111
Mycobacterium leprae conserved hypothetical protein 0.0042 0.0079 0.5
Entamoeba histolytica hypothetical protein 0.0036 0.003 0.5
Loa Loa (eye worm) hypothetical protein 0.0042 0.0079 0.0088
Schistosoma mansoni microtubule-associated protein tau 0.0799 0.6272 1
Brugia malayi beta-lactamase 0.0042 0.0079 0.0088
Trypanosoma cruzi fatty acid desaturase, putative 0.0262 0.1883 0.1818
Loa Loa (eye worm) hypothetical protein 0.0262 0.1883 0.2387
Trypanosoma cruzi fatty acid desaturase, putative 0.0993 0.7855 0.7838
Onchocerca volvulus 0.0042 0.0079 0.0069
Echinococcus multilocularis tar DNA binding protein 0.0207 0.1428 0.2264
Echinococcus multilocularis microtubule associated protein 2 0.0799 0.6272 1
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0262 0.1883 0.1818
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0232 0.1632 0.2067
Loa Loa (eye worm) hypothetical protein 0.0042 0.0079 0.0088
Leishmania major fatty acid desaturase, putative 0.0262 0.1883 0.1818
Onchocerca volvulus 0.0262 0.1883 0.1875
Loa Loa (eye worm) TAR-binding protein 0.0207 0.1428 0.1807
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.003 0.0032
Leishmania major fatty acid desaturase, putative 0.0262 0.1883 0.1818
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.0262 0.1883 1
Loa Loa (eye worm) acyl-CoA desaturase 0.0993 0.7855 1
Loa Loa (eye worm) RNA binding protein 0.0207 0.1428 0.1807
Loa Loa (eye worm) fatty acid desaturase 0.0262 0.1883 0.2387
Leishmania major delta-6 fatty acid desaturase 0.0262 0.1883 0.1818
Trypanosoma brucei cytochrome b5-dependent oleate desaturase 0.0262 0.1883 0.1818
Leishmania major delta-5 fatty acid desaturase 0.0262 0.1883 0.1818
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.003 0.0032
Onchocerca volvulus 0.1256 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0207 0.1428 0.1807
Brugia malayi Fatty acid desaturase family protein 0.0262 0.1883 0.2387
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0042 0.0079 0.0088
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0262 0.1883 0.1818
Echinococcus granulosus Fatty acid desaturase type 1 0.0262 0.1883 0.3003
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0262 0.1883 0.2991
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0262 0.1883 0.1818
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.0079 0.0111
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0262 0.1883 0.2991

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 8.9125 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ] ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 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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