Detailed information for compound 1410638

Basic information

Technical information
  • TDR Targets ID: 1410638
  • Name: 3-[[2-(4-chlorophenyl)quinazolin-4-yl]amino]p ropyl propanoate
  • MW: 369.845 | Formula: C20H20ClN3O2
  • H donors: 1 H acceptors: 3 LogP: 4.87 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(=O)OCCCNc1nc(nc2c1cccc2)c1ccc(cc1)Cl
  • InChi: 1S/C20H20ClN3O2/c1-2-18(25)26-13-5-12-22-20-16-6-3-4-7-17(16)23-19(24-20)14-8-10-15(21)11-9-14/h3-4,6-11H,2,5,12-13H2,1H3,(H,22,23,24)
  • InChiKey: VMRJJIAKTHYIAI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • propanoic acid 3-[[2-(4-chlorophenyl)-4-quinazolinyl]amino]propyl ester
  • propionic acid 3-[[2-(4-chlorophenyl)quinazolin-4-yl]amino]propyl ester
  • NCGC00100626-01
  • ZINC01912311
  • ST5197281

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tumor protein p53 Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0098 0.0098
Loa Loa (eye worm) hypothetical protein 0.006 0.0096 0.0096
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.053 0.0531
Loa Loa (eye worm) STE/STE11/ASK protein kinase 0.0601 0.2878 0.2883
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0601 0.2878 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.053 0.0531
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0098 0.0098
Schistosoma mansoni protein kinase 0.1985 1 1
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.4076 0.2697
Echinococcus granulosus microtubule associated protein 2 0.0833 0.4076 0.2697
Schistosoma mansoni protein kinase 0.1985 1 1
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.1985 1 1
Onchocerca volvulus 0.006 0.0096 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0098 0.0098
Loa Loa (eye worm) hypothetical protein 0.0598 0.2863 0.2867
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.1985 1 1
Brugia malayi MH2 domain containing protein 0.0144 0.053 0.053
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0601 0.2878 0.5
Schistosoma mansoni cellular tumor antigen P53 0.006 0.0096 0.0096
Loa Loa (eye worm) hypothetical protein 0.1982 0.9985 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0098 0.0098
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.4076 0.4076

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 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) 56.2341 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

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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