Detailed information for compound 1827064

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 571.192 | Formula: C36H43ClN2O2
  • H donors: 2 H acceptors: 2 LogP: 9.22 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)N[C@@H](C(=O)Nc1ccc(c(c1)Cl)C)Cc1ccccc1)C
  • InChi: 1S/C36H43ClN2O2/c1-23(2)26-13-16-29-27(21-26)14-17-32-35(29,4)18-9-19-36(32,5)34(41)39-31(20-25-10-7-6-8-11-25)33(40)38-28-15-12-24(3)30(37)22-28/h6-8,10-13,15-16,21-23,31-32H,9,14,17-20H2,1-5H3,(H,38,40)(H,39,41)/t31-,32-,35-,36-/m1/s1
  • InChiKey: NDUWURJGVSYTFM-JPGNECAASA-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
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.0015 0.0159 1
Trichomonas vaginalis sensor histidine kinase, putative 0.0019 0.0386 1
Mycobacterium leprae PUTATIVE TWO COMPONENT SENSOR HISTIDINE KINASE SENX3 0.0015 0.0183 0.0342
Wolbachia endosymbiont of Brugia malayi signal transduction histidine kinase and receiver 0.0019 0.0386 1
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0095 0.3837 0.5
Mycobacterium tuberculosis Two component sensor histidine kinase TrcS 0.0015 0.0183 0.0562
Loa Loa (eye worm) aryl Hydrocarbon receptor Associated protein family member 0.0013 0.0074 0.5
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.0015 0.0159 1
Trichomonas vaginalis receptor histidine kinase, putative 0.0019 0.0386 1
Mycobacterium tuberculosis Two component sensory transduction histidine kinase MtrB 0.0015 0.0183 0.0562
Mycobacterium tuberculosis Possible two component sensor kinase TcrY 0.0015 0.0183 0.0562
Trichomonas vaginalis two component sensor and regulator histidine kinase bacteria, putative 0.0019 0.0386 1
Mycobacterium tuberculosis Two component sensor histidine kinase PrrB 0.0082 0.3255 1
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0015 0.0159 1
Mycobacterium leprae TWO COMPONENT SENSOR HISTIDINE KINASE PRRB 0.0082 0.3255 1
Leishmania major protein kinase, putative 0.0015 0.0159 1
Trichomonas vaginalis sensory transduction histidine kinase, putative 0.0019 0.0386 1
Brugia malayi PAS domain containing protein 0.0013 0.0074 0.5
Loa Loa (eye worm) hypothetical protein 0.0013 0.0074 0.5
Echinococcus multilocularis calcium:calmodulin dependent protein kinase I 0.0229 0.9996 0.9996
Leishmania major protein kinase, putative 0.0015 0.0159 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.0074 0.5
Onchocerca volvulus 0.0013 0.0074 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0229 1 1
Mycobacterium tuberculosis Two component sensor kinase MprB 0.0015 0.0183 0.0562
Mycobacterium tuberculosis Probable sensor protein KdpD 0.0015 0.0183 0.0562
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0015 0.0159 1
Entamoeba histolytica protein kinase, putative 0.0229 1 0.5
Brugia malayi hypothetical protein 0.0013 0.0074 0.5
Mycobacterium leprae Probable two component sensor kinase MprB 0.0015 0.0183 0.0342
Echinococcus granulosus calcium:calmodulin dependent protein kinase I 0.0229 0.9996 0.9996
Mycobacterium ulcerans two component sensor histidine kinase PrrB 0.0082 0.3255 1
Echinococcus multilocularis serine:threonine protein kinase Chk2 0.0229 1 1
Entamoeba histolytica protein kinase, putative 0.0229 1 0.5
Trichomonas vaginalis sensory transduction histidine kinase bacterial, putative 0.0019 0.0386 1
Mycobacterium tuberculosis Possible two component system response sensor kinase membrane associated PhoR 0.0015 0.0183 0.0562
Mycobacterium ulcerans two component system membrane associated sensor kinase 0.0082 0.3255 1
Trichomonas vaginalis receptor histidine kinase, putative 0.0019 0.0386 1
Trichomonas vaginalis sensory transduction histidine kinase bacterial, putative 0.0019 0.0386 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 10.11 uM Cytotoxicity against human HeLa cells after 48 hrs by MTT assay ChEMBL. 24565905
IC50 (functional) = 32.3 uM Cytotoxicity against human HCT116 cells after 48 hrs by MTT assay ChEMBL. 24565905

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 24565905

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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