Detailed information for compound 1378665

Basic information

Technical information
  • TDR Targets ID: 1378665
  • Name: 2-[3-oxo-5-[2-oxo-2-[(4-propan-2-ylphenyl)ami no]ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin -2-yl]-N-(2-phenylethyl)acetamide
  • MW: 553.675 | Formula: C31H31N5O3S
  • H donors: 2 H acceptors: 3 LogP: 4.75 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Nc1ccc(cc1)C(C)C)CSc1nc2ccccc2c2=NC(C(=O)n12)CC(=O)NCCc1ccccc1
  • InChi: 1S/C31H31N5O3S/c1-20(2)22-12-14-23(15-13-22)33-28(38)19-40-31-35-25-11-7-6-10-24(25)29-34-26(30(39)36(29)31)18-27(37)32-17-16-21-8-4-3-5-9-21/h3-15,20,26H,16-19H2,1-2H3,(H,32,37)(H,33,38)
  • InChiKey: QANMJYVRABREAQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[5-[2-[(4-isopropylphenyl)amino]-2-oxo-ethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)acetamide
  • 2-[5-[[2-[(4-isopropylphenyl)amino]-2-oxoethyl]thio]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)acetamide
  • 2-[5-[[2-[(4-isopropylphenyl)amino]-2-keto-ethyl]thio]-3-keto-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)acetamide
  • 2-[3-oxo-5-[2-oxo-2-[(4-propan-2-ylphenyl)amino]ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(2-phenylethyl)ethanamide
  • K279-1540
  • NCGC00138623-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi 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 mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0163 1 0.5
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0163 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0163 1 1
Echinococcus multilocularis transmembrane protease serine 3 0.0163 1 1
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.001 0 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0163 1 1
Loa Loa (eye worm) trypsin family protein 0.0163 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0163 1 1
Brugia malayi hypothetical protein 0.0163 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0163 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0163 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0163 1 1
Mycobacterium tuberculosis Bacterioferritin BfrB 0.001 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.434 0.434
Schistosoma mansoni tar DNA-binding protein 0.0076 0.434 0.434
Loa Loa (eye worm) hypothetical protein 0.0163 1 1
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0163 1 1
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0163 1 1
Onchocerca volvulus 0.0163 1 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0163 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0163 1 1
Echinococcus multilocularis Mastin 0.0163 1 1
Echinococcus granulosus transmembrane protease serine 3 0.0163 1 1
Trichomonas vaginalis ferritin, putative 0.001 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.434 0.434
Schistosoma mansoni hypothetical protein 0.0163 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0163 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.8772 0.783
Mycobacterium leprae PROBABLE BACTERIOFERRITIN BFRA 0.001 0 0.5
Echinococcus granulosus Mastin 0.0163 1 1
Mycobacterium tuberculosis Probable bacterioferritin BfrA 0.001 0 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0163 1 1
Schistosoma mansoni hypothetical protein 0.0163 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0163 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0163 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0163 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0163 1 1
Loa Loa (eye worm) hypothetical protein 0.0163 1 1
Echinococcus multilocularis enteropeptidase 0.0163 1 1
Echinococcus granulosus glycoprotein Antigen 5 0.0163 1 1
Onchocerca volvulus 0.0163 1 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.434 0.434
Brugia malayi Trypsin-like protease protein 5 0.0163 1 1
Echinococcus multilocularis glycoprotein Antigen 5 0.0163 1 1
Echinococcus multilocularis tar DNA binding protein 0.0076 0.434 0.434
Loa Loa (eye worm) hypothetical protein 0.0163 1 1
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0163 1 1
Onchocerca volvulus 0.0163 1 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.434 0.434
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0163 1 1
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0163 1 1
Brugia malayi Trypsin family protein 0.0163 1 1
Loa Loa (eye worm) hypothetical protein 0.0163 1 1
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0163 1 1
Loa Loa (eye worm) hypothetical protein 0.0163 1 1
Loa Loa (eye worm) hypothetical protein 0.0163 1 1
Brugia malayi Trypsin family protein 0.0163 1 1
Onchocerca volvulus 0.0163 1 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0163 1 1
Brugia malayi Trypsin family protein 0.0163 1 1
Onchocerca volvulus 0.0163 1 0.5
Echinococcus granulosus tar DNA binding protein 0.0076 0.434 0.434
Treponema pallidum bacterioferrin (TpF1) 0.001 0 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0163 1 1
Echinococcus granulosus enteropeptidase 0.0163 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0163 1 1
Mycobacterium ulcerans hypothetical protein 0.0163 1 1
Brugia malayi MH2 domain containing protein 0.0144 0.8772 0.783
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.8772 0.783
Loa Loa (eye worm) hypothetical protein 0.0163 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 14.1254 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) 15.8489 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) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 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) 44.6684 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.