Detailed information for compound 80057

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 285.384 | Formula: C17H23N3O
  • H donors: 3 H acceptors: 1 LogP: 2.93 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: N/C(=N\C12CC3CC(C2)CC(C1)C3)/Nc1ccc(cc1)O
  • InChi: 1S/C17H23N3O/c18-16(19-14-1-3-15(21)4-2-14)20-17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13,21H,5-10H2,(H3,18,19,20)
  • InChiKey: MSTAEUUYSNEQPB-UHFFFAOYSA-N  

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 hypothetical protein 0.0035 0.0914 0.2209
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0116 0.6464 1
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0914 0.0914
Schistosoma mansoni hypothetical protein 0.0167 1 1
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0057 0.237 0.237
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.162 0.162
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0914 0.0914
Brugia malayi Bromodomain containing protein 0.0074 0.3571 1
Trichomonas vaginalis conserved hypothetical protein 0.0034 0.0845 0.5
Loa Loa (eye worm) hypothetical protein 0.0038 0.1077 0.1171
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0035 0.0911 0.0911
Echinococcus granulosus transcription factor btf3 0.0034 0.0845 0.0845
Mycobacterium tuberculosis Probable reductase 0.0104 0.5661 0.8342
Loa Loa (eye worm) hypothetical protein 0.0049 0.1859 0.4305
Toxoplasma gondii thioredoxin reductase 0.0046 0.162 1
Trichomonas vaginalis conserved hypothetical protein 0.0034 0.0845 0.5
Schistosoma mansoni hypothetical protein 0.0035 0.0914 0.0914
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0785 0.183
Plasmodium falciparum glutathione reductase 0.0046 0.162 1
Trypanosoma cruzi trypanothione reductase, putative 0.0046 0.162 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0104 0.5661 0.8342
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0057 0.237 0.5
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0057 0.237 0.155
Echinococcus multilocularis geminin 0.0167 1 1
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0057 0.237 0.237
Brugia malayi beta-NAC-like protein 0.0034 0.0845 0.2007
Loa Loa (eye worm) hypothetical protein 0.004 0.1238 0.1817
Mycobacterium tuberculosis Probable dehydrogenase 0.0104 0.5661 0.8342
Brugia malayi Thioredoxin reductase 0.0046 0.162 0.4278
Brugia malayi Bromodomain containing protein 0.0038 0.1072 0.2673
Schistosoma mansoni bromodomain containing protein 0.0062 0.2773 0.2773
Brugia malayi Cytochrome P450 family protein 0.0045 0.1545 0.4058
Plasmodium falciparum thioredoxin reductase 0.0046 0.162 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0057 0.237 0.5
Entamoeba histolytica hypothetical protein 0.0035 0.0914 1
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0057 0.237 0.648
Leishmania major trypanothione reductase 0.0046 0.162 0.5078
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0057 0.237 0.237
Schistosoma mansoni hypothetical protein 0.0034 0.0785 0.0785
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.162 0.3346
Trichomonas vaginalis conserved hypothetical protein 0.0034 0.0845 0.5
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0104 0.5661 0.8342
Entamoeba histolytica hypothetical protein 0.0035 0.0914 1
Loa Loa (eye worm) hypothetical protein 0.007 0.3279 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.1859 0.4979
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0059 0.2529 0.2529
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0104 0.5661 0.8342
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.1859 0.4979
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0035 0.0911 0.0911
Entamoeba histolytica hypothetical protein 0.0035 0.0914 1
Plasmodium vivax glutathione reductase, putative 0.0046 0.162 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0116 0.6464 1
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0053 0.2108 0.5302
Schistosoma mansoni transcription factor btf3 0.0034 0.0845 0.0845
Echinococcus multilocularis transcription factor btf3 0.0034 0.0845 0.0845
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0104 0.5661 0.8342
Schistosoma mansoni hypothetical protein 0.0167 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.1859 0.4305
Trypanosoma brucei trypanothione reductase 0.0046 0.162 1
Entamoeba histolytica hypothetical protein 0.0035 0.0914 1
Loa Loa (eye worm) glutathione reductase 0.0046 0.162 0.3346
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0116 0.6464 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.162 0.162
Loa Loa (eye worm) cytochrome P450 family protein 0.0045 0.1545 0.3046
Plasmodium vivax thioredoxin reductase, putative 0.0046 0.162 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0059 0.2529 0.2529
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0914 0.0914
Loa Loa (eye worm) hypothetical protein 0.0042 0.1368 0.2339
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0057 0.237 1
Loa Loa (eye worm) ICD-1 protein 0.0034 0.0845 0.0242
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0116 0.6464 1
Brugia malayi glutathione reductase 0.0046 0.162 0.4278

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) 0 nM In vitro affinity to bind competitively with sigma opioid receptor in the homogenized guinea pig whole brain using [3H]-DTG as radioligand;ND- Not determined ChEMBL. 1648140

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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