Detailed information for compound 1288899

Basic information

Technical information
  • TDR Targets ID: 1288899
  • Name: 3-[5-[(4-fluorophenyl)methylsulfanyl]-3-oxo-2 H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenyle thyl)propanamide
  • MW: 500.587 | Formula: C28H25FN4O2S
  • H donors: 1 H acceptors: 2 LogP: 4.67 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(CCC1N=c2n(C1=O)c(SCc1ccc(cc1)F)nc1c2cccc1)NCCc1ccccc1
  • InChi: 1S/C28H25FN4O2S/c29-21-12-10-20(11-13-21)18-36-28-32-23-9-5-4-8-22(23)26-31-24(27(35)33(26)28)14-15-25(34)30-17-16-19-6-2-1-3-7-19/h1-13,24H,14-18H2,(H,30,34)
  • InChiKey: PYOVZSWJAJZFFG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[5-[(4-fluorophenyl)methylthio]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propanamide
  • 3-[5-[(4-fluorobenzyl)thio]-3-keto-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)propionamide
  • K279-0862
  • NCGC00138246-01

Targets

Known targets for this compound

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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
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
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0648 0.1871
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0085 0.0085
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0085 0.0126
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0429 0.1312
Loa Loa (eye worm) hypothetical protein 0.006 0.1122 0.3426
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0044 0.0135
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0085 0.0085
Echinococcus granulosus lamin dm0 0.0033 0.0429 0.0429
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0429 0.1312
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0429 0.1193
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0085 0.0126
Schistosoma mansoni lamin 0.0033 0.0429 0.3323
Schistosoma mansoni hypothetical protein 0.0041 0.0648 0.5434
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0085 0.0259
Brugia malayi intermediate filament protein 0.0033 0.0429 0.1193
Brugia malayi MH2 domain containing protein 0.0144 0.3274 1
Echinococcus granulosus GPCR family 2 0.0019 0.0085 0.0085
Echinococcus multilocularis musashi 0.0033 0.0429 0.0429
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.3274 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1134 0.3374
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0085 0.0085
Schistosoma mansoni lamin 0.0033 0.0429 0.3323
Echinococcus granulosus lamin 0.0033 0.0429 0.0429
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1134 0.3463
Schistosoma mansoni intermediate filament proteins 0.0033 0.0429 0.3323
Echinococcus granulosus intermediate filament protein 0.0033 0.0429 0.0429
Loa Loa (eye worm) hypothetical protein 0.0041 0.0648 0.198
Loa Loa (eye worm) hypothetical protein 0.0032 0.0414 0.1265
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.3274 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0429 0.1312
Onchocerca volvulus 0.006 0.1122 1
Loa Loa (eye worm) hypothetical protein 0.006 0.1134 0.3463
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1134 0.3374
Loa Loa (eye worm) hypothetical protein 0.0019 0.0085 0.0259
Schistosoma mansoni cellular tumor antigen P53 0.006 0.1122 1
Echinococcus multilocularis GPCR, family 2 0.0019 0.0085 0.0085
Echinococcus multilocularis lamin dm0 0.0033 0.0429 0.0429
Echinococcus multilocularis lamin 0.0033 0.0429 0.0429
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0085 0.0085

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.8184 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) 3.9811 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 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
Potency (binding) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) 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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