Detailed information for compound 1447754

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 426.464 | Formula: C26H22N2O4
  • H donors: 2 H acceptors: 3 LogP: 2.79 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1=C(C(=O)Nc2ccccc2)C(C2=C(CCCC2=N1)O)c1coc2c(c1=O)cccc2
  • InChi: 1S/C26H22N2O4/c1-15-22(26(31)28-16-8-3-2-4-9-16)23(24-19(27-15)11-7-12-20(24)29)18-14-32-21-13-6-5-10-17(21)25(18)30/h2-6,8-10,13-14,23,29H,7,11-12H2,1H3,(H,28,31)
  • InChiKey: TVBGTDDCLKFNRG-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

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 GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) 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
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative 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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 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
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
Echinococcus granulosus contactin 0.0007 0.0061 0.0061
Schistosoma mansoni titin 0.0007 0.0061 0.0061
Loa Loa (eye worm) hypothetical protein 0.0016 0.1367 0.1367
Onchocerca volvulus 0.0007 0.0061 0.0448
Loa Loa (eye worm) pregnancy-associated plasma protein-E 0.0016 0.1367 0.1367
Brugia malayi Cytochrome P450 family protein 0.0058 0.7201 0.7201
Echinococcus multilocularis roundabout 2 0.0007 0.0061 0.0061
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0007 0.0061 0.0061
Brugia malayi Cytochrome P450 family protein 0.0058 0.7201 0.7201
Echinococcus multilocularis 0.003 0.3271 0.3271
Brugia malayi Immunoglobulin I-set domain containing protein 0.0007 0.0061 0.0061
Onchocerca volvulus 0.0016 0.1367 1
Onchocerca volvulus 0.0016 0.1367 1
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.003 0.3271 0.5
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0078 1 1
Loa Loa (eye worm) CYP4Cod1 0.0058 0.7201 0.7201
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.6786 0.6786
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0078 1 1
Onchocerca volvulus 0.0016 0.1367 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.515 0.515
Echinococcus multilocularis roundabout 2 0.0007 0.0061 0.0061
Schistosoma mansoni hemicentin 0.0007 0.0061 0.0061
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.003 0.3271 0.5
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0007 0.0061 0.0061
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0058 0.7201 1
Onchocerca volvulus 0.0016 0.1367 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0007 0.0061 0.0061
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.003 0.3271 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0007 0.0061 0.0061
Loa Loa (eye worm) hypothetical protein 0.0028 0.3051 0.3051
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.003 0.3271 0.5
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0007 0.0061 0.0061
Echinococcus multilocularis titin 0.0007 0.0061 0.0061
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0078 1 1
Echinococcus granulosus ubiquitin specific protease 41 0.0078 1 1
Brugia malayi Cytochrome P450 family protein 0.0049 0.5899 0.5899
Loa Loa (eye worm) hypothetical protein 0.0016 0.1367 0.1367
Onchocerca volvulus 0.0016 0.1367 1
Schistosoma mansoni cytochrome P450 0.003 0.3271 0.3271
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0078 1 1
Brugia malayi GCC2 and GCC3 family protein 0.0016 0.1367 0.1367
Onchocerca volvulus 0.0007 0.0061 0.0448
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0007 0.0061 0.0061
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0007 0.0061 0.0061
Echinococcus multilocularis ubiquitin specific protease 41 0.0078 1 1
Brugia malayi hypothetical protein 0.0016 0.1367 0.1367
Loa Loa (eye worm) hypothetical protein 0.0016 0.1367 0.1367
Loa Loa (eye worm) hypothetical protein 0.0016 0.1367 0.1367
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.6786 0.6786
Echinococcus granulosus titin 0.0007 0.0061 0.0061
Schistosoma mansoni hypothetical protein 0.0007 0.0061 0.0061
Echinococcus granulosus cytochrome P450 2K1 0.003 0.3271 0.3271
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.6786 0.6786
Loa Loa (eye worm) hypothetical protein 0.0007 0.0061 0.0061
Brugia malayi cytochrome P450 0.003 0.3271 0.3271
Echinococcus multilocularis roundabout 2 0.0007 0.0061 0.0061
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0007 0.0061 0.0061
Schistosoma mansoni cell adhesion molecule 0.0007 0.0061 0.0061
Brugia malayi hypothetical protein 0.0016 0.1367 0.1367
Brugia malayi Sushi domain 0.0016 0.1367 0.1367
Entamoeba histolytica hypothetical protein 0.0043 0.515 0.515
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.003 0.3271 0.5
Brugia malayi Cytochrome P450 family protein 0.003 0.3271 0.3271
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0078 1 1
Schistosoma mansoni cell adhesion molecule 0.0007 0.0061 0.0061
Brugia malayi hypothetical protein 0.0016 0.1367 0.1367
Schistosoma mansoni cell adhesion molecule 0.0007 0.0061 0.0061
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0078 1 1
Toxoplasma gondii cytochrome p450 superfamily protein 0.003 0.3271 1
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0078 1 1
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0078 1 1
Entamoeba histolytica hypothetical protein 0.0043 0.515 0.515
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.003 0.3271 0.5
Echinococcus granulosus roundabout 2 0.0007 0.0061 0.0061
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0007 0.0061 0.0061
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.6786 0.6786
Brugia malayi hypothetical protein 0.0016 0.1367 0.1367
Leishmania major cytochrome p450-like protein 0.003 0.3271 0.3271
Echinococcus granulosus c4b binding protein beta chain 0.0016 0.1367 0.1367
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.003 0.3271 0.3271
Brugia malayi hypothetical protein 0.0016 0.1367 0.1367
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.003 0.3271 0.5
Echinococcus multilocularis c4b binding protein beta chain 0.0016 0.1367 0.1367
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0007 0.0061 0.0061
Loa Loa (eye worm) hypothetical protein 0.0007 0.0061 0.0061
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0078 1 1
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.003 0.3271 0.5
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.003 0.3271 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0007 0.0061 0.0061
Schistosoma mansoni myosin-binding protein-related 0.0007 0.0061 0.0061
Loa Loa (eye worm) hypothetical protein 0.0016 0.1367 0.1367
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.003 0.3271 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0058 0.7201 0.7201
Entamoeba histolytica hypothetical protein 0.0043 0.515 0.515
Echinococcus multilocularis neuroglian 0.0007 0.0061 0.0061
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0078 1 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.1367 0.1367
Leishmania major cytochrome p450-like protein 0.003 0.3271 0.3271
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.6786 0.6786
Leishmania major cytochrome p450-like protein 0.0058 0.7201 0.7201
Toxoplasma gondii rhoptry neck protein RON1 0.0016 0.1367 0.4179
Schistosoma mansoni nephrin 0.0007 0.0061 0.0061
Mycobacterium leprae Conserved hypothetical protein 0.003 0.3271 0.5
Plasmodium falciparum apical sushi protein 0.0016 0.1367 1
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0078 1 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0007 0.0061 0.0061
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.6786 0.6786
Echinococcus granulosus roundabout 2 0.0007 0.0061 0.0061
Onchocerca volvulus 0.0007 0.0061 0.0448
Schistosoma mansoni nephrin 0.0007 0.0061 0.0061
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.003 0.3271 0.3271
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.003 0.3271 0.5
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0007 0.0061 0.0061
Schistosoma mansoni hypothetical protein 0.003 0.3271 0.3271
Trypanosoma cruzi cytochrome P450, putative 0.0058 0.7201 0.7201
Echinococcus multilocularis C type lectin domian containing protein 0.0016 0.1367 0.1367
Onchocerca volvulus 0.0016 0.1367 1
Schistosoma mansoni cell adhesion molecule 0.0007 0.0061 0.0061
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.515 0.515
Schistosoma mansoni neuroglian 0.0007 0.0061 0.0061
Brugia malayi hypothetical protein 0.0016 0.1367 0.1367
Loa Loa (eye worm) cytochrome P450 family protein 0.0049 0.5899 0.5899
Brugia malayi Immunoglobulin I-set domain containing protein 0.0007 0.0061 0.0061
Loa Loa (eye worm) hypothetical protein 0.0016 0.1367 0.1367
Brugia malayi Immunoglobulin I-set domain containing protein 0.0007 0.0061 0.0061
Toxoplasma gondii rhoptry neck protein RON9 0.0016 0.1367 0.4179
Schistosoma mansoni hypothetical protein 0.0043 0.515 0.515
Plasmodium vivax apical sushi protein, putative 0.0016 0.1367 1
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0007 0.0061 0.0061
Loa Loa (eye worm) hypothetical protein 0.0018 0.1619 0.1619
Brugia malayi protein unc-22 0.0007 0.0061 0.0061
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0078 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0078 1 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0007 0.0061 0.0061
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.003 0.3271 0.5
Schistosoma mansoni c4b-binding protein beta chain 0.0016 0.1367 0.1367
Brugia malayi Immunoglobulin I-set domain containing protein 0.0007 0.0061 0.0061
Loa Loa (eye worm) hypothetical protein 0.0016 0.1367 0.1367
Schistosoma mansoni serine/threonine protein kinase 0.0007 0.0061 0.0061
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.003 0.3271 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.003 0.3271 0.5
Onchocerca volvulus 0.0016 0.1367 1
Echinococcus granulosus neuroglian 0.0007 0.0061 0.0061
Loa Loa (eye worm) cytochrome P450 family protein 0.0058 0.7201 0.7201
Onchocerca volvulus 0.0016 0.1367 1
Trypanosoma cruzi cytochrome p450-like protein, putative 0.003 0.3271 0.3271
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.003 0.3271 0.5
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0007 0.0061 0.0061
Trypanosoma brucei cytochrome P450, putative 0.0058 0.7201 0.7201
Onchocerca volvulus 0.0016 0.1367 1
Brugia malayi hypothetical protein 0.0016 0.1367 0.1367
Entamoeba histolytica hypothetical protein 0.0043 0.515 0.515
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.003 0.3271 0.5
Brugia malayi hypothetical protein 0.0043 0.515 0.515
Brugia malayi pregnancy-associated plasma protein-A 0.0016 0.1367 0.1367
Echinococcus multilocularis transfer RNA-Phe 0.0007 0.0061 0.0061
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.003 0.3271 0.5
Echinococcus granulosus nephrin 0.0007 0.0061 0.0061
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.515 0.515
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.003 0.3271 0.3271
Brugia malayi Immunoglobulin I-set domain containing protein 0.0007 0.0061 0.0061
Loa Loa (eye worm) cytochrome P450 0.003 0.3271 0.3271
Leishmania major lanosterol 14-alpha-demethylase, putative 0.003 0.3271 0.3271
Echinococcus granulosus roundabout 2 0.0007 0.0061 0.0061
Onchocerca volvulus 0.0016 0.1367 1
Echinococcus multilocularis contactin neuroglian septate junction protein 0.0007 0.0061 0.0061
Loa Loa (eye worm) hypothetical protein 0.0007 0.0061 0.0061
Loa Loa (eye worm) hypothetical protein 0.0078 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.6786 0.6786
Schistosoma mansoni titin 0.0007 0.0061 0.0061
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.6786 0.6786
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.003 0.3271 0.5
Echinococcus granulosus C type lectin domian containing protein 0.0016 0.1367 0.1367
Trypanosoma cruzi cytochrome P450, putative 0.0058 0.7201 0.7201
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.6786 0.6786
Mycobacterium leprae putative cytochrome p450 0.003 0.3271 0.5
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0078 1 1
Loa Loa (eye worm) CAMK protein kinase 0.0007 0.0061 0.0061
Loa Loa (eye worm) projectin 0.0007 0.0061 0.0061
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0007 0.0061 0.0061
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0078 1 1
Echinococcus granulosus titin 0.0007 0.0061 0.0061
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.003 0.3271 0.5
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.003 0.3271 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5174 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) 6.3096 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) 15.8489 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) = 23.7558 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) 28.1838 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) = 56.2341 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] 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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