Detailed information for compound 1402099

Basic information

Technical information
  • TDR Targets ID: 1402099
  • Name: 4-[1-[2-[(3-fluoro-4-methylphenyl)amino]-2-ox oethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-y l]-N-(2-methoxyethyl)butanamide
  • MW: 530.545 | Formula: C26H31FN4O7
  • H donors: 2 H acceptors: 4 LogP: 1.58 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: COCCNC(=O)CCCn1c(=O)n(CC(=O)Nc2ccc(c(c2)F)C)c2c(c1=O)cc(c(c2)OC)OC
  • InChi: 1S/C26H31FN4O7/c1-16-7-8-17(12-19(16)27)29-24(33)15-31-20-14-22(38-4)21(37-3)13-18(20)25(34)30(26(31)35)10-5-6-23(32)28-9-11-36-2/h7-8,12-14H,5-6,9-11,15H2,1-4H3,(H,28,32)(H,29,33)
  • InChiKey: NKMWPVBBXQQCSJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[1-[2-[(3-fluoro-4-methyl-phenyl)amino]-2-oxo-ethyl]-6,7-dimethoxy-2,4-dioxo-quinazolin-3-yl]-N-(2-methoxyethyl)butanamide
  • 4-[1-[2-[(3-fluoro-4-methylphenyl)amino]-2-oxoethyl]-6,7-dimethoxy-2,4-dioxo-3-quinazolinyl]-N-(2-methoxyethyl)butanamide
  • 4-[1-[2-[(3-fluoro-4-methyl-phenyl)amino]-2-keto-ethyl]-2,4-diketo-6,7-dimethoxy-quinazolin-3-yl]-N-(2-methoxyethyl)butyramide
  • 4-[1-{2-[(3-fluoro-4-methylphenyl)amino]-2-oxoethyl}-6,7-dimethoxy-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl]-N-(2-methoxyethyl)butanamide
  • MLS000730088
  • SMR000308365

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Aberrant vpr protein Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0132 0.0173
Mycobacterium tuberculosis Conserved hypothetical protein 0.1233 0.371 1
Giardia lamblia Transglutaminase/protease, putative 0.1233 0.371 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0326 0.0913 0.228
Loa Loa (eye worm) flap endonuclease-1 0.0059 0.0087 0.1103
Brugia malayi Thioredoxin family protein 0.1233 0.371 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0076 0.0019
Giardia lamblia Hypothetical protein 0.1233 0.371 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0132 0.0154
Echinococcus multilocularis muscleblind protein 1 0.0167 0.0421 0.0947
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0086 0.0231
Schistosoma mansoni hypothetical protein 0.1233 0.371 1
Plasmodium falciparum flap endonuclease 1 0.0059 0.0087 1
Echinococcus multilocularis muscleblind protein 0.0167 0.0421 0.0947
Mycobacterium ulcerans putative transglutaminase-like protein 0.1233 0.371 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0076 0.0019
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0326 0.0913 0.228
Schistosoma mansoni hypothetical protein 0.0058 0.0086 0.0045
Mycobacterium tuberculosis Conserved protein 0.1233 0.371 1
Trichomonas vaginalis peptide N-glycanase, putative 0.1233 0.371 1
Brugia malayi Flap endonuclease-1 0.0059 0.0087 0.0234
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.0787 0.1955
Mycobacterium leprae Conserved hypothetical protein 0.1233 0.371 1
Mycobacterium tuberculosis Hypothetical protein 0.1233 0.371 1
Plasmodium vivax flap endonuclease 1, putative 0.0059 0.0087 1
Loa Loa (eye worm) hypothetical protein 0.0286 0.0787 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0326 0.0913 1
Mycobacterium ulcerans transglutaminase family protein 0.1233 0.371 1
Echinococcus granulosus muscleblind protein 0.0167 0.0421 0.0947
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0076 0.0972
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0159 0.0398 0.0742
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0326 0.0913 1
Loa Loa (eye worm) hypothetical protein 0.0167 0.0421 0.5346
Loa Loa (eye worm) hypothetical protein 0.0167 0.0421 0.5346
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0132 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0326 0.0913 0.228
Mycobacterium tuberculosis Conserved hypothetical protein 0.1233 0.371 1
Echinococcus multilocularis flap endonuclease 1 0.0059 0.0087 0.0028
Toxoplasma gondii flap structure-specific endonuclease 1, putative 0.0059 0.0087 0.6561
Treponema pallidum fructose-bisphosphate aldolase 0.0326 0.0913 0.5
Brugia malayi hypothetical protein 0.0286 0.0787 0.2121
Mycobacterium ulcerans hypothetical protein 0.1233 0.371 1
Schistosoma mansoni survival motor neuron protein 0.0058 0.0086 0.0045
Leishmania major flap endonuclease-1 (FEN-1), putative 0.0059 0.0087 0.6561
Mycobacterium tuberculosis Long conserved protein 0.1233 0.371 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0326 0.0913 0.228
Mycobacterium ulcerans hypothetical protein 0.1233 0.371 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0326 0.0913 0.228
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0132 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0326 0.0913 0.228
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0326 0.0913 0.228
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0326 0.0913 0.228
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0326 0.0913 0.228
Brugia malayi Muscleblind-like protein 0.0167 0.0421 0.1134
Echinococcus granulosus flap endonuclease 1 0.0059 0.0087 0.0028
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0076 0.0206
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0059 0.0087 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0132 0.0154
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0059 0.0087 1
Mycobacterium leprae Conserved hypothetical protein 0.1233 0.371 1
Echinococcus multilocularis Transglutaminase 0.1233 0.371 1
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.0787 0.1955
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0076 0.0019
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0132 0.0173
Echinococcus granulosus Transglutaminase 0.1233 0.371 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0159 0.0398 0.0742

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 2.2387 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.5481 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.5481 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.4668 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 17.7828 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 Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 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

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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