Detailed information for compound 912700

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 518.434 | Formula: C29H25Cl2N3O2
  • H donors: 0 H acceptors: 2 LogP: 5.27 Rotable bonds: 5 Rule of 5 violations (Lipinski): 2
  • SMILES: COC(c1cncn1C)(c1ccc2c(c1)c(cc(=O)n2C)c1cccc(c1C)Cl)c1ccc(cc1)Cl
  • InChi: 1S/C29H25Cl2N3O2/c1-18-22(6-5-7-25(18)31)23-15-28(35)34(3)26-13-10-20(14-24(23)26)29(36-4,27-16-32-17-33(27)2)19-8-11-21(30)12-9-19/h5-17H,1-4H3
  • InChiKey: URJAQUYCRCFSSV-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Trypanosoma cruzi Lanosterol 14-alpha demethylase Curated by TDR Targets References
Trypanosoma cruzi Lanosterol 14-alpha demethylase Curated by TDR Targets References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense Lanosterol 14-alpha demethylase Get druggable targets OG5_129288 All targets in OG5_129288
Leishmania infantum lanosterol 14-alpha-demethylase, putative Get druggable targets OG5_129288 All targets in OG5_129288
Leishmania major lanosterol 14-alpha-demethylase, putative Get druggable targets OG5_129288 All targets in OG5_129288
Trypanosoma brucei Lanosterol 14-alpha demethylase Get druggable targets OG5_129288 All targets in OG5_129288
Trypanosoma cruzi Lanosterol 14-alpha demethylase Get druggable targets OG5_129288 All targets in OG5_129288
Candida albicans cytochrome P450 lanosterol 14-alpha -demethylase Get druggable targets OG5_129288 All targets in OG5_129288
Leishmania mexicana lanosterol 14-alpha-demethylase, putative Get druggable targets OG5_129288 All targets in OG5_129288
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) Get druggable targets OG5_129288 All targets in OG5_129288
Leishmania donovani Lanosterol 14-alpha demethylase Get druggable targets OG5_129288 All targets in OG5_129288
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 Get druggable targets OG5_129288 All targets in OG5_129288
Leishmania braziliensis lanosterol 14-alpha-demethylase, putative Get druggable targets OG5_129288 All targets in OG5_129288
Candida albicans cytochrome P450 lanosterol 14-alpha -demethylase Get druggable targets OG5_129288 All targets in OG5_129288
Trypanosoma cruzi Lanosterol 14-alpha demethylase Get druggable targets OG5_129288 All targets in OG5_129288
Trypanosoma brucei gambiense lanosterol 14-alpha-demethylase,cytochrome P450 51A1, putative Get druggable targets OG5_129288 All targets in OG5_129288

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 Lanosterol 14-alpha demethylase 481 aa 443 aa 24.6 %
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 Lanosterol 14-alpha demethylase 481 aa 443 aa 24.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.6 nM Antitrypanosomal activity against Trypanosoma cruzi Tulahuen amastigotes infected in rat 3T3 cells after 7 days by alamar blue assay ChEMBL. 20429511
Ratio EC50 (functional) = 10 Ratio of EC50 for tipifarnib to drug for antitrypanosomal activity against Trypanosoma cruzi Tulahuen amastigotes infected in rat 3T3 cells after 7 days by alamar blue assay ChEMBL. 20429511

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma cruzi ChEMBL23 20429511

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:

Affected Entity Phenotypic quality Occurs in Occurs at Evidence Observed in Targets
growth (GO:0040007) lethal (sensu genetics) (PATO:0000718) inferred from animal model system (ECO:0000179) Trypanosoma cruzi 46252  
Annotator: millerja@u.washington.edu Comment: Compound 2g in referenced publication References: 19239254
growth (GO:0040007) lethal (sensu genetics) (PATO:0000718) inferred from animal model system (ECO:0000179) Trypanosoma cruzi 31242  
Annotator: millerja@u.washington.edu Comment: Compound 2g in referenced publication References: 19239254

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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