Detailed information for compound 1394042

Basic information

Technical information
  • TDR Targets ID: 1394042
  • Name: 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(2 -methoxyethyl)-4-oxo-N-propan-2-ylquinazoline -7-carboxamide
  • MW: 478.563 | Formula: C25H26N4O4S
  • H donors: 2 H acceptors: 3 LogP: 3.29 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCn1c(SCC(=O)c2c[nH]c3c2cccc3)nc2c(c1=O)ccc(c2)C(=O)NC(C)C
  • InChi: 1S/C25H26N4O4S/c1-15(2)27-23(31)16-8-9-18-21(12-16)28-25(29(24(18)32)10-11-33-3)34-14-22(30)19-13-26-20-7-5-4-6-17(19)20/h4-9,12-13,15,26H,10-11,14H2,1-3H3,(H,27,31)
  • InChiKey: YZHQFOHKTMKJCW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[2-(1H-indol-3-yl)-2-oxo-ethyl]sulfanyl-N-isopropyl-3-(2-methoxyethyl)-4-oxo-quinazoline-7-carboxamide
  • 2-[[2-(1H-indol-3-yl)-2-oxoethyl]thio]-N-isopropyl-3-(2-methoxyethyl)-4-oxo-7-quinazolinecarboxamide
  • 2-[[2-(1H-indol-3-yl)-2-keto-ethyl]thio]-N-isopropyl-4-keto-3-(2-methoxyethyl)quinazoline-7-carboxamide
  • 2-[2-(1H-indol-3-yl)-2-oxo-ethyl]sulfanyl-3-(2-methoxyethyl)-4-oxo-N-propan-2-yl-quinazoline-7-carboxamide
  • F067-0268
  • NCGC00127727-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Loa Loa (eye worm) 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
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0096 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0096 0 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0096 0 0.5
Plasmodium falciparum phosphodiesterase delta, putative 0.0096 0 0.5
Giardia lamblia hypothetical protein 0.0096 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0096 0 0.5
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0096 0 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0096 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0096 0 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.04 0.04
Trypanosoma cruzi cyclic nucleotide phosphodiesterase 0.0096 0 0.5
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0096 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0096 0 0.5
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0096 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0096 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0096 0 0.5
Trypanosoma brucei 3', 5'-cyclic nucleotide phosphodiesterase, putative 0.0096 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0096 0 0.5
Plasmodium falciparum cGMP-specific phosphodiesterase 0.0096 0 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0096 0 0.5
Leishmania major cAMP-specific phosphodiesterase, putative 0.0096 0 0.5
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0096 0 0.5
Leishmania major hypothetical protein, conserved 0.0096 0 0.5
Plasmodium vivax cyclic nucleotide phosphodiesterase, putative 0.0096 0 0.5
Trypanosoma cruzi cAMP-specific phosphodiesterase, putative 0.0096 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0096 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0096 0 0.5
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0096 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0096 0 0.5
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0096 0 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0096 0 0.5
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0096 0 0.5
Brugia malayi MH2 domain containing protein 0.0144 0.04 0.04
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0096 0 0.5
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0096 0 0.5
Loa Loa (eye worm) calcium/calmodulin-stimulated cyclic nucleotide phosphodiesterase 0.1291 1 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0096 0 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0096 0 0.5
Plasmodium falciparum cGMP-specific phosphodiesterase 0.0096 0 0.5
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0096 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0096 0 0.5
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0096 0 0.5
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0096 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0096 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0096 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0096 0 0.5
Trypanosoma brucei cAMP phosphodiesterase A, putative 0.0096 0 0.5
Loa Loa (eye worm) hypothetical protein 0.1194 0.9193 0.9193
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0096 0 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.04 0.04
Trypanosoma cruzi hypothetical protein, conserved 0.0096 0 0.5
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0096 0 0.5
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0096 0 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0096 0 0.5
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0096 0 0.5
Plasmodium falciparum 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0096 0 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.6171 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0096 0 0.5
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0096 0 0.5
Giardia lamblia Hypothetical protein 0.0096 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0096 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0096 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0096 0 0.5
Plasmodium vivax phosphodiesterase gamma, putative 0.0096 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0096 0 0.5
Trypanosoma brucei cAMP-specific phosphodiesterase, putative 0.0096 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0096 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0096 0 0.5
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0096 0 0.5
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0096 0 0.5
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0096 0 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0096 0 0.5
Leishmania major cAMP phosphodiesterase A, putative;with=GeneDB:LinJ18_V3.1100 0.0096 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0096 0 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0096 0 0.5
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0096 0 0.5
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0096 0 0.5
Schistosoma mansoni memapsin-2 (A01 family) 0.0506 0.3433 0.3433
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0096 0 0.5
Trypanosoma brucei 3', 5'-cyclic nucleotide phosphodiesterase, putative 0.0096 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0096 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0096 0 0.5
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0096 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0096 0 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0096 0 0.5
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0096 0 0.5
Loa Loa (eye worm) hypothetical protein 0.1194 0.9193 0.9193
Trypanosoma cruzi hypothetical protein, conserved 0.0096 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0096 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0096 0 0.5
Leishmania major hypothetical protein, conserved 0.0096 0 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0096 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0096 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0096 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0096 0 0.5
Plasmodium falciparum phosphodiesterase gamma, putative 0.0096 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0096 0 0.5
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0096 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0096 0 0.5
Plasmodium falciparum 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0096 0 0.5
Loa Loa (eye worm) hypothetical protein 0.1291 1 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0096 0 0.5
Loa Loa (eye worm) hypothetical protein 0.1194 0.9193 0.9193
Schistosoma mansoni camp-specific cyclic nucleotide phosphodiesterase 0.1291 1 1
Echinococcus granulosus microtubule associated protein 2 0.0833 0.6171 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0096 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0096 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0096 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0096 0 0.5
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.6171 0.6171
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0096 0 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0096 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0096 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0096 0 0.5
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0096 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.4668 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) 10 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 10.3225 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) = 14.1254 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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