Detailed information for compound 1497007

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 473.544 | Formula: C26H23N3O4S
  • H donors: 1 H acceptors: 2 LogP: 4.93 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1N[C@H](Cc2ccccc2)C(=O)N2[C@H]1C[C@H]1[C@@H]2N(c2c1cccc2)OOSc1ccccc1
  • InChi: 1S/C26H23N3O4S/c30-24-23-16-20-19-13-7-8-14-22(19)29(32-33-34-18-11-5-2-6-12-18)25(20)28(23)26(31)21(27-24)15-17-9-3-1-4-10-17/h1-14,20-21,23,25H,15-16H2,(H,27,30)/t20-,21-,23+,25+/m1/s1
  • InChiKey: DOUSUFJZMPSFKS-AXISIGTESA-N  


Substructure search Similarity search

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

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
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0121 0.1492 0.4157
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0121 0.1492 0.4157
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.1062 0.0824
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0038 0.0265 0.0108
Trypanosoma brucei hypothetical protein, conserved 0.0037 0.026 0.302
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0038 0.0265 0.0006
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.1062 0.0824
Loa Loa (eye worm) hypothetical protein 0.0037 0.026 0.0102
Entamoeba histolytica hypothetical protein 0.0043 0.0352 1
Leishmania major trypanothione reductase 0.0053 0.0491 1
Mycobacterium tuberculosis Probable reductase 0.0121 0.1492 0.4157
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0121 0.1492 0.4157
Trypanosoma brucei trypanothione reductase 0.0053 0.0491 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0038 0.0265 1
Toxoplasma gondii exonuclease III APE 0.0038 0.0265 0.3197
Loa Loa (eye worm) hypothetical protein 0.0037 0.026 0.0102
Brugia malayi glutathione reductase 0.0053 0.0491 0.0491
Plasmodium falciparum thioredoxin reductase 0.0053 0.0491 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0038 0.0265 0.0006
Brugia malayi beta-lactamase 0.0037 0.026 0.026
Schistosoma mansoni hypothetical protein 0.0205 0.2735 0.2542
Brugia malayi exodeoxyribonuclease III family protein 0.0038 0.0265 0.0265
Toxoplasma gondii thioredoxin reductase 0.0053 0.0491 1
Entamoeba histolytica hypothetical protein 0.0043 0.0352 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.026 0.0102
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0038 0.0265 0.3197
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0134 0.1691 0.4828
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.026 0.0102
Loa Loa (eye worm) hypothetical protein 0.0037 0.026 0.0102
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0352 0.0095
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0038 0.0265 0.3197
Trichomonas vaginalis ap endonuclease, putative 0.0038 0.0265 1
Loa Loa (eye worm) glutathione reductase 0.0053 0.0491 0.0337
Plasmodium falciparum glutathione reductase 0.0053 0.0491 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0038 0.0265 0.5
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.026 0.026
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.1062 0.0824
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.1062 0.0824
Echinococcus granulosus geminin 0.0205 0.2735 0.2542
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0038 0.0265 0.002
Echinococcus multilocularis geminin 0.0205 0.2735 0.2542
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0091 0.1062 0.0917
Schistosoma mansoni hypothetical protein 0.0043 0.0352 0.0095
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0352 0.0095
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0238 0.3224 1
Entamoeba histolytica hypothetical protein 0.0043 0.0352 1
Loa Loa (eye worm) beta-lactamase 0.0037 0.026 0.0102
Mycobacterium tuberculosis Probable oxidoreductase 0.0134 0.1691 0.4828
Brugia malayi hypothetical protein 0.0043 0.0352 0.0352
Echinococcus granulosus thioredoxin glutathione reductase 0.0053 0.0491 0.0237
Loa Loa (eye worm) hypothetical protein 0.0037 0.026 0.0102
Schistosoma mansoni hypothetical protein 0.0205 0.2735 0.2542
Schistosoma mansoni ap endonuclease 0.0038 0.0265 0.0006
Trypanosoma cruzi trypanothione reductase, putative 0.0053 0.0491 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0038 0.0265 0.3197
Echinococcus multilocularis vesicular acetylcholine transporter 0.0696 1 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0038 0.0265 0.5
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0121 0.1492 0.4157
Echinococcus granulosus vesicular acetylcholine transporter 0.0696 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.1062 0.0824
Brugia malayi beta-lactamase family protein 0.0037 0.026 0.026
Loa Loa (eye worm) hypothetical protein 0.0037 0.026 0.0102
Schistosoma mansoni vesicular acetylcholine transporter 0.0696 1 1
Brugia malayi beta-lactamase family protein 0.0037 0.026 0.026
Leishmania major hypothetical protein, conserved 0.0037 0.026 0.302
Brugia malayi hypothetical protein 0.003 0.016 0.016
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0038 0.0265 0.3197
Plasmodium vivax glutathione reductase, putative 0.0053 0.0491 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.1062 0.0824
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0038 0.0265 0.3197
Trichomonas vaginalis ap endonuclease, putative 0.0038 0.0265 1
Toxoplasma gondii ABC1 family protein 0.0037 0.026 0.302
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.026 0.302
Treponema pallidum exodeoxyribonuclease (exoA) 0.0038 0.0265 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.1062 0.0824
Brugia malayi Thioredoxin reductase 0.0053 0.0491 0.0491
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0038 0.0265 0.3197
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0091 0.1062 0.1062
Loa Loa (eye worm) thioredoxin reductase 0.0053 0.0491 0.0337
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0352 0.0095
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0134 0.1691 0.4828
Echinococcus multilocularis thioredoxin glutathione reductase 0.0053 0.0491 0.0237
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0121 0.1492 0.861
Plasmodium vivax thioredoxin reductase, putative 0.0053 0.0491 1
Plasmodium vivax hypothetical protein, conserved 0.0037 0.026 0.302
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0134 0.1691 1
Entamoeba histolytica hypothetical protein 0.0043 0.0352 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0053 0.0491 0.078
Mycobacterium tuberculosis Probable dehydrogenase 0.0121 0.1492 0.4157
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.026 0.302
Schistosoma mansoni ap endonuclease 0.0038 0.0265 0.0006
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0696 1 1
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0696 1 1

Activities

Activity type Activity value Assay description Source 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) 21.1923 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) 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.

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