Detailed information for compound 1289853

Basic information

Technical information
  • TDR Targets ID: 1289853
  • Name: E761-0571
  • MW: 336.451 | Formula: C20H20N2OS
  • H donors: 1 H acceptors: 1 LogP: 4.12 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1Sc2cccc3c2n(C1)c(c3)C(=O)NCc1ccccc1C
  • InChi: 1S/C20H20N2OS/c1-13-6-3-4-7-16(13)11-21-20(23)17-10-15-8-5-9-18-19(15)22(17)12-14(2)24-18/h3-10,14H,11-12H2,1-2H3,(H,21,23)
  • InChiKey: OQXRVWFAOHGPKY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • NCGC00125449-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tumor protein p53 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi MAP kinase sur-1 0.0058 0.0397 0.0397
Trichomonas vaginalis CMGC family protein kinase 0.0058 0.0397 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0118 0.1832 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0106 0.1549 0.8342
Schistosoma mansoni cellular tumor antigen P53 0.006 0.0443 0.0443
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0058 0.0397 0.1211
Echinococcus multilocularis mitogen activated protein kinase 0.0058 0.0397 0.0273
Plasmodium falciparum thioredoxin reductase 0.0047 0.0128 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0058 0.0397 0.5
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0118 0.1832 1
Trichomonas vaginalis CMGC family protein kinase 0.0058 0.0397 0.5
Brugia malayi glutathione reductase 0.0047 0.0128 0.0128
Brugia malayi Thioredoxin reductase 0.0047 0.0128 0.0128
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0058 0.0397 0.1211
Plasmodium falciparum glutathione reductase 0.0047 0.0128 0.5
Mycobacterium tuberculosis Probable reductase 0.0106 0.1549 0.8342
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.014 0.235 1
Onchocerca volvulus 0.006 0.0443 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0454 0.0456
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0106 0.1549 0.8342
Plasmodium vivax glutathione reductase, putative 0.0047 0.0128 0.5
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0106 0.1549 0.8342
Loa Loa (eye worm) hypothetical protein 0.0138 0.2321 0.2328
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0118 0.1832 1
Plasmodium vivax thioredoxin reductase, putative 0.0047 0.0128 0.5
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0106 0.1549 0.8342
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0058 0.0397 0.1211
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0058 0.0397 0.0398
Echinococcus granulosus tumor protein p63 0.0408 0.8751 0.8735
Loa Loa (eye worm) STE/STE11/ASK protein kinase 0.014 0.235 0.2357
Loa Loa (eye worm) thioredoxin reductase 0.0047 0.0128 0.0128
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.014 0.235 1
Brugia malayi follicle stimulating hormone receptor 0.026 0.5211 0.5211
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0058 0.0397 1
Loa Loa (eye worm) hypothetical protein 0.0459 0.9971 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.0058 0.0397 0.0273
Loa Loa (eye worm) glutathione reductase 0.0047 0.0128 0.0128
Giardia lamblia Kinase, CMGC MAPK 0.0058 0.0397 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0454 0.0454
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0058 0.0397 1
Echinococcus multilocularis tumor protein p63 0.0408 0.8751 0.8735
Echinococcus granulosus mitogen activated protein kinase 3 0.0058 0.0397 0.0273
Trichomonas vaginalis CMGC family protein kinase 0.0058 0.0397 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0454 0.0454
Loa Loa (eye worm) hypothetical protein 0.006 0.0454 0.0456
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0058 0.0397 0.1211
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0058 0.0397 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.026 0.5211 0.5226
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0058 0.0397 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0118 0.1832 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0443 0.0444
Schistosoma mansoni serine/threonine protein kinase 0.0058 0.0397 0.0397
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0106 0.1549 0.8342
Trypanosoma brucei protein kinase, putative 0.0058 0.0397 1
Echinococcus granulosus mitogen activated protein kinase 0.0058 0.0397 0.0273

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.8913 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] 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
Potency (functional) 70.7946 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
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.