Detailed information for compound 1543400

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 389.468 | Formula: C27H21N2O+
  • H donors: 1 H acceptors: 1 LogP: 6.23 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccccc1)C[n+]1ccc(c2c1cccc2)/C=C/c1c[nH]c2c1cccc2
  • InChi: 1S/C27H20N2O/c30-27(21-8-2-1-3-9-21)19-29-17-16-20(24-11-5-7-13-26(24)29)14-15-22-18-28-25-12-6-4-10-23(22)25/h1-18H,19H2/p+1
  • InChiKey: ZHQPUYTURDPRPS-UHFFFAOYSA-O  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Brugia malayi TAR-binding protein 0.0072 0.3494 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0054 0.2352 0.6731
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0072 0.3494 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0122 0.6806 0.8837
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.2352 0.6731
Plasmodium vivax glutathione reductase, putative 0.0054 0.2299 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0019 0 0.5
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0019 0 0.5
Plasmodium falciparum thioredoxin reductase 0.0054 0.2299 1
Schistosoma mansoni tar DNA-binding protein 0.0072 0.3494 0.3494
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0122 0.6806 0.8837
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.2352 0.2352
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.2352 0.2352
Schistosoma mansoni tar DNA-binding protein 0.0072 0.3494 0.3494
Plasmodium vivax thioredoxin reductase, putative 0.0054 0.2299 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0054 0.2299 0.2985
Brugia malayi RNA binding protein 0.0072 0.3494 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0136 0.7701 1
Trichomonas vaginalis glutathione reductase, putative 0.0019 0 0.5
Brugia malayi glutathione reductase 0.0054 0.2299 0.658
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0122 0.6806 0.8837
Mycobacterium tuberculosis Probable oxidoreductase 0.0136 0.7701 1
Echinococcus multilocularis tar DNA binding protein 0.0072 0.3494 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0136 0.7701 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0122 0.6806 0.8837
Trypanosoma brucei trypanothione reductase 0.0054 0.2299 1
Leishmania major trypanothione reductase 0.0054 0.2299 1
Schistosoma mansoni tar DNA-binding protein 0.0072 0.3494 0.3494
Loa Loa (eye worm) RNA binding protein 0.0072 0.3494 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0019 0 0.5
Echinococcus granulosus thioredoxin glutathione reductase 0.0054 0.2299 0.658
Brugia malayi RNA recognition motif domain containing protein 0.0072 0.3494 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0122 0.6806 0.8837
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.2352 0.6731
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.2352 0.6731
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0019 0 0.5
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0136 0.7701 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0054 0.2352 0.0443
Trichomonas vaginalis mercuric reductase, putative 0.0019 0 0.5
Treponema pallidum NADH oxidase 0.0019 0 0.5
Loa Loa (eye worm) TAR-binding protein 0.0072 0.3494 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0054 0.2299 0.658
Trypanosoma cruzi trypanothione reductase, putative 0.0054 0.2299 1
Plasmodium falciparum glutathione reductase 0.0054 0.2299 1
Schistosoma mansoni tar DNA-binding protein 0.0072 0.3494 0.3494
Brugia malayi Thioredoxin reductase 0.0054 0.2299 0.658
Toxoplasma gondii thioredoxin reductase 0.0054 0.2299 1
Schistosoma mansoni tar DNA-binding protein 0.0072 0.3494 0.3494
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0019 0 0.5
Giardia lamblia NADH oxidase lateral transfer candidate 0.0019 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.2352 0.6731
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0019 0 0.5
Echinococcus granulosus tar DNA binding protein 0.0072 0.3494 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.2352 0.2352
Mycobacterium tuberculosis Probable reductase 0.0122 0.6806 0.8837

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 14.1254 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] 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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