Detailed information for compound 1056645

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 400.301 | Formula: C21H19Cl2N3O
  • H donors: 0 H acceptors: 2 LogP: 4.86 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)C(=O)N1CCCN(CC1)c1ccnc2c1ccc(c2)Cl
  • InChi: 1S/C21H19Cl2N3O/c22-16-4-2-15(3-5-16)21(27)26-11-1-10-25(12-13-26)20-8-9-24-19-14-17(23)6-7-18(19)20/h2-9,14H,1,10-13H2
  • InChiKey: AUVAQYOUYOPWNQ-UHFFFAOYSA-N  


Substructure search Similarity search

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
Echinococcus multilocularis protein patched 0.0164 0.3286 0.3286
Echinococcus multilocularis protein dispatched 1 0.0164 0.3286 0.3286
Schistosoma mansoni patched 1 0.0164 0.3286 0.3286
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0187 0.3942 1
Loa Loa (eye worm) hypothetical protein 0.0164 0.3286 0.3286
Echinococcus granulosus Niemann Pick C1 protein 0.0164 0.3286 0.3286
Echinococcus multilocularis sterol regulatory element binding protein 0.0164 0.3286 0.3286
Onchocerca volvulus Putative organic anion transporter 0.0049 0 0.5
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0399 1 1
Toxoplasma gondii transporter, major facilitator family protein 0.0049 0 0.5
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0164 0.3286 0.3286
Onchocerca volvulus Putative organic anion transporter 0.0049 0 0.5
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0399 1 1
Onchocerca volvulus 0.0049 0 0.5
Echinococcus granulosus Protein patched homolog 1 0.0164 0.3286 0.3286
Onchocerca volvulus 0.0049 0 0.5
Onchocerca volvulus 0.0049 0 0.5
Onchocerca volvulus 0.0049 0 0.5
Echinococcus multilocularis Niemann Pick C1 protein 0.0164 0.3286 0.3286
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0399 1 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0399 1 1
Echinococcus granulosus sterol regulatory element binding protein 0.0164 0.3286 0.3286
Brugia malayi CHE-14 protein 0.0164 0.3286 0.3286
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0187 0.3942 1
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0399 1 0.5
Onchocerca volvulus 0.0049 0 0.5
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0399 1 1
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0399 1 0.5
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0399 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0399 1 1
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0164 0.3286 0.3286
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0187 0.3942 1
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0187 0.3942 0.5
Onchocerca volvulus Putative organic anion transporter 0.0049 0 0.5

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) < 0.195 uM PUBCHEM_BIOASSAY: Antifungal Drug Resistance - Resistant Strain Measured in Microorganism System Using Plate Reader - 2037-02_Inhibitor_Dose_DryPowder_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2007] ChEMBL. No reference
AC50 (functional) = 12.66 uM PUBCHEM_BIOASSAY: Antifungal Drug Resistance - Resistant Strain Measured in Microorganism System Using Plate Reader - 2037-02_Inhibitor_Dose_DryPowder_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2007] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Candida albicans 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.