Detailed information for compound 446415

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 331.793 | Formula: C18H18ClNO3
  • H donors: 1 H acceptors: 1 LogP: 3.43 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@@H]1O[C@@H](OC[C@H]1NC(=O)c1ccccc1)c1ccc(cc1)Cl
  • InChi: 1S/C18H18ClNO3/c1-12-16(20-17(21)13-5-3-2-4-6-13)11-22-18(23-12)14-7-9-15(19)10-8-14/h2-10,12,16,18H,11H2,1H3,(H,20,21)/t12-,16+,18+/m0/s1
  • InChiKey: LBYUXBNZVNHBRV-BJOOFOGMSA-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
Trypanosoma brucei trans-sialidase 0.0264 0.2328 1
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.009 0.0621 0.0625
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.009 0.0621 1
Onchocerca volvulus 0.0026 0 0.5
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0264 0.2328 1
Trypanosoma brucei trans-sialidase, putative 0.0264 0.2328 1
Onchocerca volvulus 0.0026 0 0.5
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0264 0.2328 1
Loa Loa (eye worm) hypothetical protein 0.009 0.0621 0.0625
Trypanosoma cruzi trans-sialidase, putative 0.0264 0.2328 0.9998
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0026 0 0.5
Trypanosoma brucei trans-sialidase, putative 0.0264 0.2328 1
Onchocerca volvulus 0.0026 0 0.5
Schistosoma mansoni peptidase Clp (S14 family) 0.009 0.0621 0.0625
Onchocerca volvulus 0.0026 0 0.5
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.009 0.0621 0.0625
Brugia malayi MH2 domain containing protein 0.0119 0.0906 0.0912
Trichomonas vaginalis Sialidase-1 precursor, putative 0.1046 1 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0059 0.0318 0.5
Onchocerca volvulus 0.0026 0 0.5
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.1038 0.9926 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.009 0.0621 0.5
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0059 0.0318 0.5
Onchocerca volvulus 0.0026 0 0.5
Onchocerca volvulus 0.0026 0 0.5
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0264 0.2328 1
Onchocerca volvulus 0.0026 0 0.5
Trypanosoma cruzi trans-sialidase, putative 0.0264 0.2328 1
Trypanosoma cruzi trans-sialidase, putative 0.0264 0.2328 0.9998
Entamoeba histolytica Pten 3-phosphoinositide phosphatase, putative 0.0026 0 0.5
Schistosoma mansoni hypothetical protein 0.0194 0.1647 0.1659
Onchocerca volvulus 0.0026 0 0.5
Onchocerca volvulus 0.0026 0 0.5
Echinococcus granulosus geminin 0.0194 0.1647 0.1659
Trypanosoma brucei trans-sialidase, putative 0.0264 0.2328 1
Onchocerca volvulus 0.0026 0 0.5
Onchocerca volvulus 0.0026 0 0.5
Onchocerca volvulus 0.0026 0 0.5
Trypanosoma cruzi trans-sialidase, putative 0.0264 0.2328 1
Onchocerca volvulus 4.1 G protein, putative homolog 0.0026 0 0.5
Echinococcus granulosus peptidase Clp S14 family 0.0059 0.0318 0.032
Onchocerca volvulus 0.0026 0 0.5
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.009 0.0621 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0119 0.0906 0.0912
Onchocerca volvulus 0.0026 0 0.5
Onchocerca volvulus 0.0026 0 0.5
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.009 0.0621 1
Brugia malayi Protein-tyrosine phosphatase containing protein 0.1038 0.9926 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0119 0.0906 0.0912
Giardia lamblia Protein tyrosine phosphatase 0.0026 0 0.5
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.009 0.0621 0.5
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0026 0 0.5
Trypanosoma brucei trans-sialidase, putative 0.0264 0.2328 1
Echinococcus multilocularis geminin 0.0194 0.1647 0.1659
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.1038 0.9926 1
Onchocerca volvulus 0.0026 0 0.5
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0264 0.2328 1
Echinococcus multilocularis peptidase Clp (S14 family) 0.0059 0.0318 0.032
Onchocerca volvulus 0.0026 0 0.5
Onchocerca volvulus 0.0026 0 0.5
Loa Loa (eye worm) protein-tyrosine phosphatase 0.1038 0.9926 1
Onchocerca volvulus 0.0026 0 0.5
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.1038 0.9926 1
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0264 0.2328 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0059 0.0318 0.4744
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0264 0.2328 1
Trypanosoma cruzi trans-sialidase, putative 0.0264 0.2328 0.9998
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0264 0.2328 1
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0264 0.2328 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.009 0.0621 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.009 0.0621 1
Trichomonas vaginalis conserved hypothetical protein 0.065 0.6121 0.6121
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0264 0.2328 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.009 0.0621 1
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0264 0.2328 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.009 0.0621 0.5
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.009 0.0621 1
Onchocerca volvulus 0.0026 0 0.5
Onchocerca volvulus 0.0026 0 0.5
Schistosoma mansoni hypothetical protein 0.0194 0.1647 0.1659
Leishmania major tyrosine specific protein phosphatase, putative 0.0026 0 0.5
Brugia malayi Probable ClpP-like protease 0.009 0.0621 0.0625
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.009 0.0621 0.5
Trypanosoma brucei trans-sialidase, putative 0.0264 0.2328 1
Onchocerca volvulus 0.0026 0 0.5
Trypanosoma cruzi trans-sialidase, putative 0.0264 0.2328 0.9998
Leishmania major protein-tyrosine phosphatase 1-like protein 0.0026 0 0.5
Trypanosoma cruzi trans-sialidase, putative 0.0264 0.2328 1
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0264 0.2328 1

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 118.6 s Toxicity in mouse assessed as tail bleeding time at 200 mg/kg, po after 45 mins ChEMBL. 17512740
Activity (ADMET) = 118.6 s Toxicity in mouse assessed as tail bleeding time at 200 mg/kg, po after 90 mins ChEMBL. 17512740
Activity (ADMET) = 118.6 s Toxicity in mouse assessed as tail bleeding time at 200 mg/kg, po after 45 mins ChEMBL. 17512740
Activity (ADMET) = 118.6 s Toxicity in mouse assessed as tail bleeding time at 200 mg/kg, po after 90 mins ChEMBL. 17512740
Activity (ADMET) = 118.7 s Toxicity in mouse assessed as tail bleeding time at 200 mg/kg, po after 60 mins ChEMBL. 17512740
Activity (ADMET) = 118.7 s Toxicity in mouse assessed as tail bleeding time at 200 mg/kg, po after 60 mins ChEMBL. 17512740
Activity (ADMET) = 119.6 s Toxicity in mouse assessed as tail bleeding time at 200 mg/kg, po after 30 mins ChEMBL. 17512740
Activity (ADMET) = 119.6 s Toxicity in mouse assessed as tail bleeding time at 200 mg/kg, po after 30 mins ChEMBL. 17512740
Inhibition (functional) = 47.1 % Inhibition of xylene-induced ear edema in Kunming mouse at 20 mg/kg, po after 2 hrs relative to control ChEMBL. 17512740
Inhibition (functional) = 47.1 % Inhibition of xylene-induced ear edema in Kunming mouse at 20 mg/kg, po after 2 hrs relative to control ChEMBL. 17512740

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

1 literature reference was collected for this gene.

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