Detailed information for compound 342567

Basic information

Technical information
  • TDR Targets ID: 342567
  • Name: 2-amino-7-methoxy-4-(3-nitrophenyl)-4H-chrome ne-3-carbonitrile
  • MW: 323.303 | Formula: C17H13N3O4
  • H donors: 1 H acceptors: 3 LogP: 3.09 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)OC(=C(C2c1cccc(c1)[N+](=O)[O-])C#N)N
  • InChi: 1S/C17H13N3O4/c1-23-12-5-6-13-15(8-12)24-17(19)14(9-18)16(13)10-3-2-4-11(7-10)20(21)22/h2-8,16H,19H2,1H3
  • InChiKey: XZVMSUCGEVBBHO-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 2-amino-7-methoxy-4-(3-nitrophenyl)-4H-1-benzopyran-3-carbonitrile
  • 2-azanyl-7-methoxy-4-(3-nitrophenyl)-4H-chromene-3-carbonitrile

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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) pre-SET domain-containing protein family protein 0.0205 0.457 0.457
Loa Loa (eye worm) hypothetical protein 0.0021 0.0001 0.0001
Echinococcus multilocularis receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type 0.0021 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0029 0.0211 0.0211
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0021 0.0001 0.0001
Brugia malayi Protein-tyrosine phosphatase 0.0021 0.0001 0.0001
Echinococcus granulosus geminin 0.0167 0.3625 0.3625
Toxoplasma gondii 5'-nucleotidase, C-terminal domain-containing protein 0.0268 0.6145 1
Trypanosoma cruzi tyrosine specific protein phosphatase, putative 0.0021 0.0001 0.0235
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0021 0.0001 0.0001
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0021 0.0001 0.0001
Brugia malayi hypothetical protein 0.0021 0.0001 0.0001
Schistosoma mansoni pcd6 interacting protein-related 0.0021 0.0001 0.0001
Echinococcus multilocularis 0.0021 0.0001 0.0001
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0021 0.0001 0.0001
Trypanosoma cruzi tyrosine specific protein phosphatase, putative 0.0021 0.0001 0.0235
Loa Loa (eye worm) hypothetical protein 0.0021 0.0001 0.0001
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0021 0.0001 0.0001
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0021 0.0001 0.0001
Loa Loa (eye worm) glutaminase 0.0269 0.6166 0.6166
Brugia malayi Protein-tyrosine phosphatase 1 0.0021 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0021 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0021 0.0001 0.0001
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0211 0.0211
Brugia malayi hypothetical protein 0.0021 0.0001 0.0001
Entamoeba histolytica Pten 3-phosphoinositide phosphatase, putative 0.0021 0.0001 0.0002
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0021 0.0001 0.0001
Giardia lamblia Protein tyrosine phosphatase 0.0021 0.0001 0.0006
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0021 0.0001 0.0001
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0021 0.0001 0.0001
Echinococcus granulosus protein tyrosine phosphatase n9 0.0021 0.0001 0.0001
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0021 0.0001 0.0001
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0021 0.0001 0.0001
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0021 0.0001 0.0001
Treponema pallidum 5'-nucleotidase (ushA) 0.0268 0.6145 0.5
Plasmodium vivax SET domain protein, putative 0.0029 0.0211 1
Brugia malayi protein-tyrosine phosphatase Lar-like precursor, putative 0.0021 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0021 0.0001 0.0001
Trypanosoma cruzi tyrosine specific protein phosphatase, putative 0.0021 0.0001 0.0235
Loa Loa (eye worm) hypothetical protein 0.0021 0.0001 0.0001
Toxoplasma gondii HEAT repeat-containing protein 0.0028 0.0186 0.0303
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0287 0.6626 1
Trichomonas vaginalis glutaminase, putative 0.0269 0.6166 1
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0021 0.0001 0.0001
Brugia malayi Importin beta-1 subunit 0.0028 0.0186 0.0186
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0211 0.0211
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0021 0.0001 0.0001
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0021 0.0001 0.0001
Echinococcus multilocularis receptor type tyrosine protein phosphatase H 0.0021 0.0001 0.0001
Echinococcus multilocularis geminin 0.0167 0.3625 0.3625
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0021 0.0001 0.0001
Echinococcus granulosus Receptor type tyrosine protein phosphatase O 0.0021 0.0001 0.0001
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0021 0.0001 0.0001
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0021 0.0001 0.0001
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0021 0.0001 0.0001
Onchocerca volvulus 0.0233 0.5273 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0211 0.0211
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0021 0.0001 0.0001
Leishmania major tyrosine specific protein phosphatase, putative 0.0021 0.0001 0.0235
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0021 0.0001 0.0001
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0021 0.0001 0.0001
Leishmania major importin beta-1 subunit, putative 0.0023 0.0053 1
Schistosoma mansoni protein tyrosine phosphatase 0.0021 0.0001 0.0001
Echinococcus multilocularis receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type 0.0021 0.0001 0.0001
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0021 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0021 0.0001 0.0001
Echinococcus granulosus Receptor type tyrosine protein phosphatase O 0.0021 0.0001 0.0001
Schistosoma mansoni protein tyrosine phosphatase n11 (shp2) 0.0021 0.0001 0.0001
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0021 0.0001 0.0001
Schistosoma mansoni receptor protein tyrosine phosphatase 0.0287 0.6626 0.6626
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0021 0.0001 0.0001
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0021 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0028 0.0186 0.0186
Brugia malayi Dual specificity protein phosphatase CDC14B 0.0021 0.0001 0.0001
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0423 1 1
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0423 1 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0186 1
Schistosoma mansoni hypothetical protein 0.0303 0.7008 0.7008
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0021 0.0001 0.0001
Echinococcus multilocularis snurportin 1 0.0303 0.7008 0.7008
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0211 0.0211
Trichomonas vaginalis pten, drome, putative 0.0021 0.0001 0.0002
Loa Loa (eye worm) hypothetical protein 0.0021 0.0001 0.0001
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0021 0.0001 0.0001
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0211 0.0343
Schistosoma mansoni hypothetical protein 0.0167 0.3625 0.3625
Echinococcus multilocularis hypothetical protein 0.0021 0.0001 0.0001
Schistosoma mansoni 23-cyclic-nucleotide 2-phosphodiesterase 0.0268 0.6145 0.6145
Entamoeba histolytica hypothetical protein 0.0023 0.0053 0.008
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0021 0.0001 0.0001
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0021 0.0001 0.0001
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0021 0.0001 0.0001
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0021 0.0001 0.0001
Brugia malayi Pre-SET motif family protein 0.0205 0.457 0.457
Loa Loa (eye worm) hypothetical protein 0.0021 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0021 0.0001 0.0001
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0021 0.0001 0.0001
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0021 0.0001 0.0001
Schistosoma mansoni 23-cyclic-nucleotide 2-phosphodiesterase 0.0267 0.6126 0.6126
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0021 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0021 0.0001 0.0001
Echinococcus granulosus importin subunit beta 1 0.0028 0.0186 0.0186
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0211 0.0211
Brugia malayi RNA, U transporter 1 0.0081 0.1486 0.1486
Schistosoma mansoni receptor protein tyrosine phosphatase n (ia2) 0.0021 0.0001 0.0001
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0423 1 1
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0021 0.0001 0.0001
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0053 0.0086
Brugia malayi glutaminase DH11.1 0.0269 0.6166 0.6166
Loa Loa (eye worm) hypothetical protein 0.0021 0.0001 0.0001
Brugia malayi hypothetical protein 0.0021 0.0001 0.0001
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0021 0.0001 0.0001
Toxoplasma gondii 5'-nucleotidase, C-terminal domain-containing protein 0.011 0.2224 0.362
Loa Loa (eye worm) protein-tyrosine-phosphatase 0.0021 0.0001 0.0001
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0303 0.7008 0.7008
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0021 0.0001 0.0001
Schistosoma mansoni protein tyrosine phosphatase 0.0021 0.0001 0.0001
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0021 0.0001 0.0001
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0021 0.0001 0.0001
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0021 0.0001 0.0001
Trypanosoma brucei protein tyrosine phosphatase 1 0.0021 0.0001 0.0067
Brugia malayi hypothetical protein 0.0021 0.0001 0.0001
Schistosoma mansoni receptor protein tyrosine phosphatase r (pcptp1) 0.0021 0.0001 0.0001
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0021 0.0001 0.0001
Schistosoma mansoni protein-tyrosine phosphatase non-receptor type nt5 0.0021 0.0001 0.0001
Echinococcus multilocularis receptor type tyrosine protein phosphatase zeta 0.0021 0.0001 0.0001
Schistosoma mansoni hypothetical protein 0.0167 0.3625 0.3625
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0021 0.0001 0.0001
Leishmania major protein-tyrosine phosphatase 1-like protein 0.0021 0.0001 0.0235
Schistosoma mansoni rgs-gaip interacting protein gipc 0.0021 0.0001 0.0001
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0021 0.0001 0.0001
Loa Loa (eye worm) protein-tyrosine phosphatase 1 0.0021 0.0001 0.0001
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0021 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0021 0.0001 0.0001
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0021 0.0001 0.0001
Schistosoma mansoni protein-tyrosine phosphatase n9 0.0021 0.0001 0.0001
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0021 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0021 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0021 0.0001 0.0001
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0053 0.0086
Giardia lamblia Hypothetical protein 0.011 0.2205 1
Echinococcus multilocularis receptor type tyrosine protein phosphatase zeta 0.0287 0.6626 0.6626
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0021 0.0001 0.0001
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0186 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0211 0.0211
Echinococcus granulosus snurportin 1 0.0303 0.7008 0.7008
Loa Loa (eye worm) hypothetical protein 0.0021 0.0001 0.0001
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0211 0.0211
Loa Loa (eye worm) hypothetical protein 0.0021 0.0001 0.0001
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0021 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0021 0.0001 0.0001
Schistosoma mansoni non-receptor protein-tyrosine phosphatase 0.0021 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0021 0.0001 0.0001
Plasmodium vivax importin-beta 2, putative 0.0028 0.0186 0.8822
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0021 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0021 0.0001 0.0001
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0021 0.0001 0.0001
Loa Loa (eye worm) dual specificity protein phosphatase CDC14B 0.0021 0.0001 0.0001
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0021 0.0001 0.0001
Mycobacterium ulcerans glutaminase 0.0269 0.6166 0.5
Echinococcus multilocularis importin subunit beta 1 0.0028 0.0186 0.0186
Echinococcus granulosus receptor type tyrosine protein phosphatase zeta 0.0287 0.6626 0.6626
Onchocerca volvulus 0.0029 0.0211 0.0398
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0021 0.0001 0.0001
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0021 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0021 0.0001 0.0001
Loa Loa (eye worm) protein tyrosine phosphatase 0.0021 0.0001 0.0001
Brugia malayi Pre-SET motif family protein 0.0029 0.0211 0.0211
Loa Loa (eye worm) hypothetical protein 0.0021 0.0001 0.0001
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0021 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0021 0.0001 0.0001
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0021 0.0001 0.0001
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0021 0.0001 0.0001
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0021 0.0001 0.0001
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0184 0.0184
Loa Loa (eye worm) hypothetical protein 0.0021 0.0001 0.0001
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0423 1 1
Brugia malayi Protein-tyrosine phosphatase 0.0021 0.0001 0.0001
Trichomonas vaginalis set domain proteins, putative 0.0233 0.5273 0.8553
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0021 0.0001 0.0001
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0021 0.0001 0.0001
Loa Loa (eye worm) fibronectin type III domain-containing protein 0.0021 0.0001 0.0001
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0021 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0021 0.0001 0.0001
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0021 0.0001 0.0001
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0021 0.0001 0.0001
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0021 0.0001 0.0001
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0053 0.0086
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0021 0.0001 0.0001
Echinococcus granulosus receptor type tyrosine protein phosphatase zeta 0.0021 0.0001 0.0001
Brugia malayi hypothetical protein 0.0021 0.0001 0.0001
Schistosoma mansoni protein tyrosine phosphatase 0.0021 0.0001 0.0001
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0021 0.0001 0.0001
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0021 0.0001 0.0001
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0021 0.0001 0.0001
Echinococcus multilocularis protein tyrosine phosphatase n9 0.0021 0.0001 0.0001
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0021 0.0001 0.0002
Loa Loa (eye worm) glutaminase 2 0.0269 0.6166 0.6166
Schistosoma mansoni receptor protein tyrosine phosphatase n (ia2) 0.0021 0.0001 0.0001
Plasmodium falciparum importin beta, putative 0.0028 0.0186 1
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0053 1
Schistosoma mansoni glutaminase 0.0269 0.6166 0.6166
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0021 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0021 0.0001 0.0001
Schistosoma mansoni importin beta-1 0.0028 0.0186 0.0186

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 1.051 Induction of apoptosis in human T47D cells ChEMBL. 17870538
EC50 (functional) = 0.089 uM Effective concentration against human breast cancer T47D cell line apoptosis inducing activity was measured by using cell and caspase-based HTS assay ChEMBL. 16143530
EC50 (functional) = 0.089 uM Effective concentration against human breast cancer T47D cell line apoptosis inducing activity was measured by using cell and caspase-based HTS assay ChEMBL. 16143530
EC50 (functional) = 0.17 uM Effective concentration against human non-small cell lung cancer H1299 cells inducing apoptosis, activity was measured by cell and caspase-based HTS assay ChEMBL. 16143530
EC50 (functional) = 0.17 uM Effective concentration against human non-small cell lung cancer H1299 cells inducing apoptosis, activity was measured by cell and caspase-based HTS assay ChEMBL. 16143530
Log (1/C) (functional) = 7.05 Induction of apoptosis in human HL60 B cells ChEMBL. 17658263
log(1/EC50) (functional) = 1.051 Induction of apoptosis in human T47D cells ChEMBL. 17870538

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 16143530

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

3 literature references were collected for this gene.

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