Detailed information for compound 1519888

Basic information

Technical information
  • TDR Targets ID: 1519888
  • Name: 2-[(2-ethylphenyl)amino]-5-oxo-N-propan-2-yl- [1,3,4]thiadiazolo[2,3-b]quinazoline-8-carbox amide
  • MW: 407.489 | Formula: C21H21N5O2S
  • H donors: 2 H acceptors: 2 LogP: 3.9 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1ccccc1Nc1nn2c(s1)nc1c(c2=O)ccc(c1)C(=O)NC(C)C
  • InChi: 1S/C21H21N5O2S/c1-4-13-7-5-6-8-16(13)23-20-25-26-19(28)15-10-9-14(18(27)22-12(2)3)11-17(15)24-21(26)29-20/h5-12H,4H2,1-3H3,(H,22,27)(H,23,25)
  • InChiKey: YGIIDFUYYRJNBT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(2-ethylphenyl)amino]-N-isopropyl-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide
  • 2-[(2-ethylphenyl)amino]-N-isopropyl-5-keto-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide
  • E796-0123
  • NCGC00125444-01

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 euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
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
Loa Loa (eye worm) hypothetical protein 0.0119 0.3802 0.4089
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0216 0.0233
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0701 0.0318
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0976 0.1177
Loa Loa (eye worm) DOMON domain-containing protein 0.0023 0.0211 0.0226
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0701 0.0173
Entamoeba histolytica hypothetical protein 0.0043 0.0976 1
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0191 0.647 1
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0216 0.0006
Onchocerca volvulus 0.0036 0.0701 0.0501
Loa Loa (eye worm) DOMON domain-containing protein 0.0023 0.0211 0.0226
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0216 0.0335
Loa Loa (eye worm) hypothetical protein 0.0036 0.0701 0.0754
Entamoeba histolytica hypothetical protein 0.0043 0.0976 1
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 0.0033 0.0599 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8708 0.9364
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0191 0.647 0.6957
Trypanosoma brucei ERV/ALR sulfhydryl oxidase domain-containing protein 0.0033 0.0599 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.0216 0.0233
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0216 0.0233
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0191 0.647 0.5
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.0119 0.3802 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0216 0.0233
Entamoeba histolytica hypothetical protein 0.0043 0.0976 1
Schistosoma mansoni glutaminase 0.0267 0.93 1
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0216 0.0006
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0216 0.0006
Brugia malayi Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein 0.0061 0.1614 0.1544
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0701 0.0318
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0119 0.3802 0.3952
Plasmodium falciparum FAD-linked sulfhydryl oxidase ERV1, putative 0.0033 0.0599 0.0926
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0216 0.0233
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0976 0.032
Mycobacterium ulcerans glutaminase 0.0267 0.93 1
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0191 0.647 1
Entamoeba histolytica hypothetical protein 0.0043 0.0976 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0701 0.0318
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0059 0.1548 0.1472
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0216 0.0335
Brugia malayi Pre-SET motif family protein 0.0251 0.8708 0.9349
Brugia malayi Pre-SET motif family protein 0.0036 0.0701 0.0539
Loa Loa (eye worm) hypothetical protein 0.0023 0.0216 0.0233
Loa Loa (eye worm) hypothetical protein 0.0119 0.3802 0.4089
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0652 0.0164
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.0191 0.647 1
Schistosoma mansoni peptidylglycine monooxygenase 0.0119 0.3802 0.3607
Loa Loa (eye worm) DOMON domain-containing protein 0.0023 0.0211 0.0226
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0216 0.0233
Leishmania major hypothetical protein, conserved 0.0033 0.0599 1
Schistosoma mansoni peptidyl-glycine monooxygenase 0.0119 0.3802 0.3607
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0191 0.647 1
Mycobacterium ulcerans hypothetical protein 0.0023 0.0216 0.0233
Plasmodium falciparum enoyl-acyl carrier reductase 0.0191 0.647 1
Plasmodium vivax FAD-linked sulfhydryl oxidase ERV1, putative 0.0033 0.0599 0.0926
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0976 0.1177
Loa Loa (eye worm) glutaminase 2 0.0267 0.93 1
Plasmodium vivax SET domain protein, putative 0.0036 0.0701 0.1083
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0119 0.3802 0.3952
Loa Loa (eye worm) hepatopoietin HPO2 0.0033 0.0599 0.0644
Trypanosoma cruzi ERV/ALR sulfhydryl oxidase domain-containing protein 0.0033 0.0599 0.5
Trichomonas vaginalis glutaminase, putative 0.0267 0.93 0.8017
Brugia malayi glutaminase DH11.1 0.0267 0.93 1
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.0119 0.3802 1
Brugia malayi hypothetical protein 0.0043 0.0976 0.0842
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0216 0.0233
Loa Loa (eye worm) glutaminase 0.0267 0.93 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0216 0.0233
Loa Loa (eye worm) hypothetical protein 0.0023 0.0216 0.0233
Brugia malayi Augmenter of liver regeneration 0.0033 0.0599 0.0427
Onchocerca volvulus 0.0023 0.0216 0.0006
Trichomonas vaginalis set domain proteins, putative 0.0286 1 1
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 0.0033 0.0599 0.5
Schistosoma mansoni hypothetical protein 0.0043 0.0976 0.032
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0191 0.647 1
Schistosoma mansoni dopamine-beta-monooxygenase 0.0226 0.7771 0.8222

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 6.3096 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 6.5131 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] 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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