Detailed information for compound 2192607

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 412.182 | Formula: C23H28N2O3S
  • H donors: 0 H acceptors: 1 LogP: 5.66 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1OC)CCN1C(=O)CS/C/1=N\c1ccc(cc1)C(C)(C)C
  • InChi: InChI=1S/C23H28N2O3S/c1-23(2,3)17-7-9-18(10-8-17)24-22-25(21(26)15-29-22)13-12-16-6-11-19(27-4)20(14-16)28-5/h6-11,14H,12-13,15H2,1-5H3/b24-22-
  • InChiKey: IKHUBWXDUDLJIC-GYHWCHFESA-N  

Network

Hover on a compound node to display the structore

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
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.026 0.251 0.2723
Trypanosoma brucei cytochrome P450, putative 0.0904 0.9217 1
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.026 0.251 1
Trypanosoma cruzi cytochrome p450-like protein, putative 0.026 0.251 0.2723
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.026 0.251 1
Trypanosoma cruzi cytochrome P450, putative 0.0904 0.9217 1
Entamoeba histolytica hypothetical protein 0.0043 0.0254 0.5
Brugia malayi Cytochrome P450 family protein 0.0904 0.9217 1
Echinococcus multilocularis 0.026 0.251 0.251
Loa Loa (eye worm) cytochrome P450 0.026 0.251 0.2723
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0428 0.0465
Brugia malayi Cytochrome P450 family protein 0.026 0.251 0.2723
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.026 0.251 1
Echinococcus multilocularis geminin 0.0205 0.1932 0.1932
Schistosoma mansoni hypothetical protein 0.0043 0.0254 0.1011
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.026 0.251 1
Loa Loa (eye worm) hypothetical protein 0.0644 0.6508 0.7061
Schistosoma mansoni hypothetical protein 0.0205 0.1932 0.7698
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.026 0.251 1
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.026 0.251 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.023 0.0249
Leishmania major cytochrome p450-like protein 0.0904 0.9217 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0019 0 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.0254 0.5
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.026 0.251 0.2723
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.026 0.251 1
Echinococcus granulosus geminin 0.0205 0.1932 0.3422
Entamoeba histolytica hypothetical protein 0.0043 0.0254 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.026 0.251 1
Mycobacterium leprae putative cytochrome p450 0.026 0.251 0.5
Toxoplasma gondii cytochrome p450 superfamily protein 0.026 0.251 1
Leishmania major lanosterol 14-alpha-demethylase, putative 0.026 0.251 0.2723
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.026 0.251 1
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.026 0.251 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0428 0.0465
Loa Loa (eye worm) hypothetical protein 0.006 0.0428 0.0465
Schistosoma mansoni cytochrome P450 0.026 0.251 1
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.026 0.251 1
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.026 0.251 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0904 0.9217 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0904 0.9217 1
Entamoeba histolytica hypothetical protein 0.0043 0.0254 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.026 0.251 0.2723
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.026 0.251 0.2723
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.026 0.251 1
Echinococcus granulosus neuropeptide receptor A26 0.0561 0.5647 1
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0019 0 0.5
Brugia malayi Cytochrome P450 family protein 0.026 0.251 0.2723
Echinococcus multilocularis neuropeptide receptor A26 0.0561 0.5647 0.5647
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.026 0.251 1
Echinococcus multilocularis neuropeptide s receptor 0.0561 0.5647 0.5647
Leishmania major cytochrome p450-like protein 0.026 0.251 0.2723
Leishmania major cytochrome p450-like protein 0.026 0.251 0.2723
Brugia malayi cytochrome P450 0.026 0.251 0.2723
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.026 0.251 1
Schistosoma mansoni hypothetical protein 0.0205 0.1932 0.7698
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.026 0.251 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.023 0.0249
Brugia malayi hypothetical protein 0.0043 0.0254 0.0275
Schistosoma mansoni hypothetical protein 0.026 0.251 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0428 0.0465
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.026 0.251 1
Schistosoma mansoni hypothetical protein 0.0041 0.023 0.0916
Brugia malayi Cytochrome P450 family protein 0.0904 0.9217 1
Echinococcus granulosus cytochrome P450 2K1 0.026 0.251 0.4445
Mycobacterium leprae Conserved hypothetical protein 0.026 0.251 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0904 0.9217 1
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0254 0.1011
Loa Loa (eye worm) CYP4Cod1 0.0904 0.9217 1
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.026 0.251 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0254 0.0254
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0254 0.0449
Trypanosoma cruzi cytochrome P450, putative 0.0904 0.9217 1
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.026 0.251 1
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.026 0.251 1
Echinococcus granulosus neuropeptide s receptor 0.0561 0.5647 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) < 30 % Inhibition of Tet-induced Flag-tagged mouse TRPM7 expressed in HEK293 cells assessed as inhibition of channel-mediated cell death in presence of Mg2+ incubated for 24 to 48 hrs by propidium iodide uptake assay 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.