Detailed information for compound 803724

Basic information

Technical information
  • TDR Targets ID: 803724
  • Name: N-(3-methoxypropyl)-2-[(3-oxo-2-phenyl-2H-imi dazo[1,2-c]quinazolin-5-yl)sulfanyl]acetamide
  • MW: 422.5 | Formula: C22H22N4O3S
  • H donors: 1 H acceptors: 2 LogP: 2.73 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCCNC(=O)CSc1nc2ccccc2c2=NC(C(=O)n12)c1ccccc1
  • InChi: 1S/C22H22N4O3S/c1-29-13-7-12-23-18(27)14-30-22-24-17-11-6-5-10-16(17)20-25-19(21(28)26(20)22)15-8-3-2-4-9-15/h2-6,8-11,19H,7,12-14H2,1H3,(H,23,27)
  • InChiKey: NARKSEGMMFJKSB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(3-methoxypropyl)-2-[(3-oxo-2-phenyl-2H-imidazo[1,2-c]quinazolin-5-yl)thio]acetamide
  • 2-[(3-keto-2-phenyl-2H-imidazo[1,2-c]quinazolin-5-yl)thio]-N-(3-methoxypropyl)acetamide
  • N-(3-methoxypropyl)-2-[(3-oxo-2-phenyl-2H-imidazo[1,2-c]quinazolin-5-yl)sulfanyl]ethanamide
  • MLS000730698
  • N-(3-methoxypropyl)-2-[(3-oxo-2-phenyl-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl)thio]acetamide
  • SMR000309073
  • EU-0059192

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glutaminase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Mycobacterium ulcerans glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Brugia malayi glutaminase DH11.1 Get druggable targets OG5_129245 All targets in OG5_129245
Trichomonas vaginalis glutaminase, putative Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) glutaminase 2 Get druggable targets OG5_129245 All targets in OG5_129245
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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.1244 0.9197
Entamoeba histolytica hypothetical protein 0.0036 0.0971 0.5
Loa Loa (eye worm) hypothetical protein 0.0006 0.0057 0.0057
Brugia malayi MH2 domain containing protein 0.012 0.3543 0.3543
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.3543 0.3543
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.011 0.3245 0.5
Brugia malayi hypothetical protein 0.0036 0.0971 0.0971
Schistosoma mansoni smad 0.0008 0.0112 0.0055
Schistosoma mansoni Smad4 0.0008 0.0112 0.0055
Loa Loa (eye worm) glutaminase 0.033 1 1
Echinococcus granulosus mothers against decapentaplegic 5 0.0008 0.0112 0.0425
Entamoeba histolytica hypothetical protein 0.0036 0.0971 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.1348 0.1348
Brugia malayi metabotropic glutamate receptor type 2 0.0019 0.045 0.045
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0008 0.0112 0.0425
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.001 0.0171 0.0171
Loa Loa (eye worm) Smad1 0.0008 0.0112 0.0112
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.011 0.3245 0.5
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.011 0.3245 0.5
Echinococcus granulosus hypothetical protein 0.0027 0.0684 0.4854
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.011 0.3245 0.5
Echinococcus granulosus smad 0.0008 0.0112 0.0425
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.011 0.3245 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.1244 0.1244
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.1244 0.1244
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.011 0.3245 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.3543 0.3543
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.011 0.3245 0.5
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0006 0.0057 0.0057
Echinococcus granulosus protein quaking 0.0027 0.0684 0.4854
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1244 0.1194
Schistosoma mansoni smad1 5 8 and 0.0008 0.0112 0.0055
Trypanosoma brucei hypothetical protein 0.011 0.3245 0.5
Trypanosoma brucei calpain, putative 0.011 0.3245 0.5
Schistosoma mansoni smad1 5 8 and 0.0008 0.0112 0.0055
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1244 0.1194
Loa Loa (eye worm) hypothetical protein 0.0027 0.0684 0.0684
Schistosoma mansoni metabotropic glutamate receptor 0.0019 0.045 0.0395
Trichomonas vaginalis glutaminase, putative 0.033 1 0.5
Schistosoma mansoni hypothetical protein 0.0036 0.0971 0.0919
Brugia malayi MH2 domain containing protein 0.0008 0.0112 0.0112
Entamoeba histolytica hypothetical protein 0.0036 0.0971 0.5
Echinococcus multilocularis smad 0.0008 0.0112 0.0425
Loa Loa (eye worm) glutamate receptor 0.0015 0.0336 0.0336
Mycobacterium ulcerans glutaminase 0.033 1 0.5
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.011 0.3245 0.5
Trypanosoma cruzi calpain cysteine peptidase, putative 0.011 0.3245 0.5
Trypanosoma brucei calpain-like protein, putative 0.011 0.3245 0.5
Brugia malayi Metabotropic glutamate receptor precursor. 0.0039 0.1069 0.1069
Loa Loa (eye worm) hypothetical protein 0.001 0.0171 0.0171
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.1244 0.9197
Brugia malayi MH1 domain containing protein 0.0008 0.0112 0.0112
Entamoeba histolytica hypothetical protein 0.0036 0.0971 0.5
Echinococcus granulosus metabotropic glutamate receptor 2 0.0033 0.0873 0.6319
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.011 0.3245 0.5
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.011 0.3245 0.5
Schistosoma mansoni smad1 5 8 and 0.0008 0.0112 0.0055
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0971 0.0919
Echinococcus granulosus TGF beta signal transducer SmadC 0.0008 0.0112 0.0425
Brugia malayi MH2 domain containing protein 0.0008 0.0112 0.0112
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0048 0.1348 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1244 0.1194
Brugia malayi MH1 domain containing protein 0.0008 0.0112 0.0112
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.1244 0.9197
Schistosoma mansoni hypothetical protein 0.0027 0.0684 0.063
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0033 0.0873 0.6319
Brugia malayi Temporarily assigned gene name protein 44 0.0027 0.0684 0.0684
Brugia malayi Smad1 0.0008 0.0112 0.0112
Loa Loa (eye worm) MH2 domain-containing protein 0.0008 0.0112 0.0112
Trypanosoma brucei variant surface glycoprotein (VSG), putative 0.011 0.3245 0.5
Schistosoma mansoni metabotropic glutamate receptor 0.0033 0.0873 0.082
Echinococcus multilocularis protein quaking 0.0027 0.0684 0.4854
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0045 0.1234 0.1184
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0971 0.7079
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.011 0.3245 0.5
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0008 0.0112 0.0055
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.001 0.0171 0.0171
Schistosoma mansoni hypothetical protein 0.0027 0.0684 0.063
Echinococcus granulosus metabotropic glutamate receptor 5 0.0048 0.1348 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0971 0.7079
Loa Loa (eye worm) tumor suppressor 0.0317 0.9585 0.9585
Brugia malayi Receptor family ligand binding region containing protein 0.001 0.0171 0.0171
Loa Loa (eye worm) glutamate receptor 0.0039 0.1069 0.1069
Schistosoma mansoni glutaminase 0.033 1 1
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.0006 0.0057 0.5
Echinococcus multilocularis mothers against decapentaplegic 5 0.0008 0.0112 0.0425
Loa Loa (eye worm) MH1 domain-containing protein 0.0008 0.0112 0.0112
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.011 0.3245 0.5
Brugia malayi hypothetical protein 0.0027 0.0684 0.0684
Loa Loa (eye worm) glutaminase 2 0.033 1 1
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0036 0.0955 0.0955
Echinococcus granulosus Smad4 0.0008 0.0112 0.0425
Brugia malayi tumor suppressor. 0.0317 0.9585 0.9585
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.1244 0.9197
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.011 0.3245 0.5
Onchocerca volvulus Poor gastrulation protein homolog 0.0006 0.0057 0.5
Echinococcus multilocularis Smad4 0.0008 0.0112 0.0425

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.6964 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 26.6795 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 89.1251 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

Species name Source Reference Is orphan
Plasmodium falciparum 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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