Detailed information for compound 1633909

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 350.368 | Formula: C20H18N2O4
  • H donors: 2 H acceptors: 2 LogP: 3.77 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1c(C)[nH]c(c1/C=N/c1ccc(cc1)Oc1ccccc1)O
  • InChi: 1S/C20H18N2O4/c1-13-18(20(24)25-2)17(19(23)22-13)12-21-14-8-10-16(11-9-14)26-15-6-4-3-5-7-15/h3-12,22-23H,1-2H3/b21-12+
  • InChiKey: QAYPDPHEZGWBEA-CIAFOILYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0377 0.0523 0.0127
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1182 0.1998 0.3014
Echinococcus multilocularis geminin 0.0205 0.0207 0.0713
Plasmodium falciparum 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0455 0.0666 0.2441
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.1627 0.6899
Giardia lamblia hypothetical protein 0.0342 0.0458 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.1182 0.1998 0.3014
Echinococcus granulosus high affinity cgmp specific 3' 5' cyclic 0.0455 0.0666 0.2711
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0342 0.0458 0.1808
Giardia lamblia Hypothetical protein 0.0342 0.0458 0.5
Trypanosoma brucei GAF domain/TIP41-like family, putative 0.1947 0.34 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1182 0.1998 0.3014
Toxoplasma gondii hypothetical protein 0.0805 0.1307 0.9288
Schistosoma mansoni hypothetical protein 0.0205 0.0207 0.0207
Echinococcus multilocularis high affinity cgmp specific 3' 5' cyclic 0.0455 0.0666 0.2711
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1182 0.1998 0.3014
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1182 0.1998 0.3014
Trichomonas vaginalis conserved hypothetical protein 0.084 0.1372 0.1788
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0342 0.0458 0.1808
Trypanosoma cruzi GAF domain/TIP41-like family, putative 0.1947 0.34 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0342 0.0458 0.0417
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0342 0.0458 0.0458
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0439 0.0636 0.0595
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0377 0.0523 0.0221
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.3129 0.5566 1
Echinococcus granulosus geminin 0.0205 0.0207 0.0713
Toxoplasma gondii hypothetical protein 0.084 0.1372 1
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0342 0.0458 0.5
Trypanosoma brucei cAMP-specific phosphodiesterase 0.1182 0.1998 0.5234
Echinococcus granulosus microtubule associated protein 2 0.0833 0.1359 0.5734
Mycobacterium leprae conserved hypothetical protein 0.0805 0.1307 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0805 0.1307 0.1661
Mycobacterium tuberculosis Conserved hypothetical protein 0.1947 0.34 0.5867
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.1182 0.1998 0.5234
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.1182 0.1998 0.8518
Plasmodium vivax hypothetical protein, conserved 0.0805 0.1307 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1182 0.1998 0.3014
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.1182 0.1998 0.3014
Trypanosoma cruzi GAF domain/TIP41-like family, putative 0.1947 0.34 1
Loa Loa (eye worm) hypothetical protein 0.0342 0.0458 0.0449
Toxoplasma gondii GAF domain-containing protein 0.0805 0.1307 0.9288
Loa Loa (eye worm) hypothetical protein 0.0439 0.0636 0.0627
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.1182 0.1998 0.3014
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.1182 0.1998 0.8518
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.1182 0.1998 0.1998
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.1182 0.1998 0.3014
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.1182 0.1998 0.3014
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0342 0.0458 0.1808
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1146 0.1933 0.2887
Toxoplasma gondii hypothetical protein 0.0805 0.1307 0.9288
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.1182 0.1998 0.3014
Loa Loa (eye worm) hypothetical protein 0.0221 0.0237 0.0228
Loa Loa (eye worm) hypothetical protein 0.5549 1 1
Trichomonas vaginalis conserved hypothetical protein 0.084 0.1372 0.1788
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.1182 0.1998 0.5234
Loa Loa (eye worm) calcium/calmodulin-stimulated cyclic nucleotide phosphodiesterase 0.0439 0.0636 0.0627
Trypanosoma brucei cAMP-specific phosphodiesterase 0.1182 0.1998 0.5234
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0455 0.0666 0.0666
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0342 0.0458 0.0417
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.1182 0.1998 0.3014
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0342 0.0458 0.1808
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0342 0.0458 0.0458
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.1368 0.2338 0.2305
Schistosoma mansoni camp-specific cyclic nucleotide phosphodiesterase 0.0439 0.0636 0.0636
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.2289 0.4026 0.6986
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1182 0.1998 0.3014
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1146 0.1933 0.2887
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase 0.0342 0.0458 0.0458
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0342 0.0458 0.1808
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1182 0.1998 0.3014
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.2752 0.4875 1
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.1182 0.1998 0.3014
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.1368 0.2338 1
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0342 0.0458 0.1808
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.1146 0.1933 0.2887
Echinococcus granulosus high affinity cAMP specific 3'5' cyclic 0.0734 0.1177 0.4938
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.1182 0.1998 0.3014
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0342 0.0458 0.0458
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1182 0.1998 0.3014
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0377 0.0523 0.0127
Echinococcus multilocularis high affinity cAMP specific 3',5' cyclic 0.0734 0.1177 0.4938
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.1359 0.1359
Trichomonas vaginalis conserved hypothetical protein 0.3129 0.5566 1
Mycobacterium tuberculosis Two component sensor histidine kinase DevS 0.2752 0.4875 1
Loa Loa (eye worm) hypothetical protein 0.1026 0.1712 0.1704
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.5549 1 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1182 0.1998 0.3014
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.1368 0.2338 1
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0342 0.0458 0.0458
Schistosoma mansoni hypothetical protein 0.0205 0.0207 0.0207
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.1182 0.1998 0.5234
Leishmania major hypothetical protein, conserved 0.1947 0.34 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.2289 0.4026 0.6986
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0342 0.0458 0.0458
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0342 0.0458 0.1808
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.1359 0.5734
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1182 0.1998 0.3014
Brugia malayi Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative 0.0342 0.0458 0.0417
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0342 0.0458 0.1808
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.3129 0.5566 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1182 0.1998 0.3014
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1182 0.1998 0.3014
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.1182 0.1998 0.3014
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0455 0.0666 0.2268
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0342 0.0458 0.0458
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.3129 0.5566 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1182 0.1998 0.3014
Loa Loa (eye worm) PDE1B protein 0.0342 0.0458 0.0449
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1182 0.1998 0.3014
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1182 0.1998 0.3014
Loa Loa (eye worm) hypothetical protein 0.0342 0.0458 0.0449
Plasmodium falciparum GAF domain-related protein, putative 0.0805 0.1307 1
Trichomonas vaginalis conserved hypothetical protein 0.084 0.1372 0.1788

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 53 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule agonists of the CRF-binding protein and CRF-R2 receptor complex. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.058 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.7305 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) 0.8913 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) 2.9093 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (binding) = 3.5481 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 23.9341 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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