Detailed information for compound 1397322

Basic information

Technical information
  • TDR Targets ID: 1397322
  • Name: 2-[(3-oxo-2-propan-2-yl-2H-imidazo[1,2-c]quin azolin-5-yl)sulfanyl]-N-[2-(4-sulfamoylphenyl )ethyl]acetamide
  • MW: 499.606 | Formula: C23H25N5O4S2
  • H donors: 2 H acceptors: 4 LogP: 2.71 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CSc1nc2ccccc2c2=NC(C(=O)n12)C(C)C)NCCc1ccc(cc1)S(=O)(=O)N
  • InChi: 1S/C23H25N5O4S2/c1-14(2)20-22(30)28-21(27-20)17-5-3-4-6-18(17)26-23(28)33-13-19(29)25-12-11-15-7-9-16(10-8-15)34(24,31)32/h3-10,14,20H,11-13H2,1-2H3,(H,25,29)(H2,24,31,32)
  • InChiKey: WKKLXYJSYPCFFA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[(2-isopropyl-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl)sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
  • 2-[(2-isopropyl-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl)thio]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
  • 2-[(2-isopropyl-3-keto-2H-imidazo[1,2-c]quinazolin-5-yl)thio]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
  • 2-[(3-oxo-2-propan-2-yl-2H-imidazo[1,2-c]quinazolin-5-yl)sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]ethanamide
  • MLS000863671
  • N-{2-[4-(aminosulfonyl)phenyl]ethyl}-2-[(2-isopropyl-3-oxo-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl)thio]acetamide
  • SMR000030424
  • MLS000094871

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
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
Schistosoma mansoni bromodomain containing protein 0.0076 0.7844 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.2814 0.3603
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.7186 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.3698 0.4014
Entamoeba histolytica hypothetical protein 0.0043 0.2822 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.2822 0.5
Brugia malayi hypothetical protein 0.0043 0.2822 0.2209
Loa Loa (eye worm) hypothetical protein 0.0052 0.4049 0.4395
Brugia malayi Bromodomain containing protein 0.0046 0.3249 0.2673
Entamoeba histolytica hypothetical protein 0.0043 0.2822 0.5
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0351 0.0448
Loa Loa (eye worm) hypothetical protein 0.0085 0.9213 1
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.2822 0.3598
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.2822 0.3615
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.7186 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.2814 0.3603
Loa Loa (eye worm) hypothetical protein 0.0046 0.3262 0.3541
Entamoeba histolytica hypothetical protein 0.0043 0.2822 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.2822 0.3615
Schistosoma mansoni hypothetical protein 0.0043 0.2822 0.3598

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7079 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 1.8356 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 18.526 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) 20.5962 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] 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: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 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) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ] ChEMBL. No reference
Potency (functional) = 35.4813 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) = 35.4813 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) 63.0957 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) = 100 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] 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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