Detailed information for compound 808884

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 416.535 | Formula: C25H24N2O2S
  • H donors: 0 H acceptors: 1 LogP: 4.94 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(cc2c1OCCN(C2)Cc1sccc1C)c1cnc2c(c1)cccc2
  • InChi: 1S/C25H24N2O2S/c1-17-7-10-30-24(17)16-27-8-9-29-25-21(15-27)12-19(13-23(25)28-2)20-11-18-5-3-4-6-22(18)26-14-20/h3-7,10-14H,8-9,15-16H2,1-2H3
  • InChiKey: HQQYRBDYDGGUFZ-UHFFFAOYSA-N  


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
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0084 1 1
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0011 0 0.5
Toxoplasma gondii cytochrome p450 superfamily protein 0.0011 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.0231 0.0238
Brugia malayi Cytochrome P450 family protein 0.0049 0.5202 0.5202
Trypanosoma cruzi cytochrome P450, putative 0.0011 0 0.5
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0011 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0011 0 0.5
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0011 0 0.5
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0011 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0011 0 0.5
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0011 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0027 0.2167 0.2237
Schistosoma mansoni voltage-gated potassium channel 0.004 0.4043 0.5147
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0011 0 0.5
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0011 0 0.5
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0013 0.0297 0.0297
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0011 0 0.5
Leishmania major cytochrome p450-like protein 0.0011 0 0.5
Brugia malayi cytoplasmic intermediate filament protein 0.0014 0.0489 0.0489
Echinococcus granulosus intermediate filament protein 0.0027 0.2167 0.2167
Mycobacterium leprae putative cytochrome p450 0.0011 0 0.5
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0037 0.3581 0.3581
Schistosoma mansoni hypothetical protein 0.0068 0.7856 1
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0011 0 0.5
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0011 0 0.5
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0037 0.3581 0.3697
Mycobacterium leprae Conserved hypothetical protein 0.0011 0 0.5
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0011 0 0.5
Schistosoma mansoni lamin 0.0027 0.2167 0.2758
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0084 1 1
Brugia malayi hypothetical protein 0.0066 0.7542 0.7542
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0011 0 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0011 0.001 0.001
Echinococcus multilocularis lamin 0.0027 0.2167 0.2167
Loa Loa (eye worm) cytochrome P450 family protein 0.0049 0.5202 0.537
Echinococcus granulosus lamin dm0 0.0027 0.2167 0.2167
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0011 0 0.5
Schistosoma mansoni jun-related protein 0.0068 0.7856 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0231 0.0238
Loa Loa (eye worm) intermediate filament protein 0.0027 0.2167 0.2237
Schistosoma mansoni hypothetical protein 0.0051 0.5483 0.698
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0011 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0011 0 0.5
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0011 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0011 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0011 0 0.5
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0011 0 0.5
Onchocerca volvulus 0.0066 0.7542 1
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0011 0 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0011 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0011 0 0.5
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0011 0 0.5
Echinococcus multilocularis jun protein 0.0084 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0037 0.3581 0.3581
Loa Loa (eye worm) hypothetical protein 0.0082 0.9686 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0037 0.3581 0.3581
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0011 0 0.5
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.0011 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0011 0 0.5
Echinococcus granulosus lamin 0.0027 0.2167 0.2167
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0011 0.001 0.001
Echinococcus granulosus voltage gated potassium channel 0.0011 0.001 0.001
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0011 0 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0011 0 0.5
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0013 0.0297 0.0297
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0035 0.325 0.5
Schistosoma mansoni lamin 0.0027 0.2167 0.2758
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0011 0.001 0.001
Schistosoma mansoni voltage-gated potassium channel 0.0011 0.001 0.0012
Leishmania major cytochrome p450-like protein 0.0011 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0035 0.325 0.5
Echinococcus granulosus jun protein 0.0084 1 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.0297 0.0306
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.001
Leishmania major cytochrome p450-like protein 0.0011 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0032 0.2917 0.3011
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0011 0 0.5
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0011 0 0.5
Echinococcus multilocularis lamin dm0 0.0027 0.2167 0.2167
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0011 0 0.5
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0011 0 0.5
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0011 0 0.5
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0011 0 0.5
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0011 0 0.5
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0489 0.0505
Schistosoma mansoni intermediate filament proteins 0.0027 0.2167 0.2758
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.0011 0 0.5
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0011 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0011 0 0.5
Brugia malayi intermediate filament protein 0.0027 0.2167 0.2167
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.2167 0.2167
Echinococcus multilocularis voltage gated potassium channel 0.0011 0.001 0.001
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.0011 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.21 0.2168
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0011 0 0.5
Echinococcus multilocularis musashi 0.0027 0.2167 0.2167
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0011 0 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0011 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0011 0 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.2167 0.2237
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0011 0 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0011 0 0.5
Trypanosoma brucei cytochrome P450, putative 0.0011 0 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0011 0.001 0.0012
Schistosoma mansoni voltage-gated potassium channel 0.004 0.4043 0.5147

Activities

No activities found for this compound.

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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