Detailed information for compound 449423

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 323.237 | Formula: C17H18Cl2NO-
  • H donors: 1 H acceptors: 0 LogP: 5.72 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc2c1CC(CC2)Nc1ccc(cc1)Cl.[Cl-]
  • InChi: 1S/C17H18ClNO.ClH/c1-20-17-4-2-3-12-5-8-15(11-16(12)17)19-14-9-6-13(18)7-10-14;/h2-4,6-7,9-10,15,19H,5,8,11H2,1H3;1H/p-1
  • InChiKey: SMQMJACYIKXDNU-UHFFFAOYSA-M  


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
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.2042 0.5
Schistosoma mansoni tar DNA-binding protein 0.0071 0.4591 1
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0037 0.1669 0.5
Loa Loa (eye worm) TAR-binding protein 0.0071 0.4591 0.4591
Schistosoma mansoni tar DNA-binding protein 0.0071 0.4591 1
Schistosoma mansoni inositol monophosphatase 0.0041 0.2042 0.4448
Brugia malayi RNA binding protein 0.0071 0.4591 0.4591
Loa Loa (eye worm) MH2 domain-containing protein 0.0133 1 1
Schistosoma mansoni inositol monophosphatase 0.0041 0.2042 0.4448
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.2892 0.63
Echinococcus granulosus tar DNA binding protein 0.0071 0.4591 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.2892 0.63
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.2892 0.63
Loa Loa (eye worm) RNA binding protein 0.0071 0.4591 0.4591
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.2892 0.2892
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0041 0.2042 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.2892 0.63
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0041 0.2042 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.3289 0.3289
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0037 0.1669 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0071 0.4591 0.4591
Loa Loa (eye worm) inositol-1 0.0041 0.2042 0.2042
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.1767 0.1767
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0071 0.4591 0.4591
Echinococcus multilocularis inositol monophosphatase 1 0.0041 0.2042 0.4448
Loa Loa (eye worm) hypothetical protein 0.0038 0.1767 0.1767
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.2892 0.2892
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.2892 0.63
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.2892 0.63
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0041 0.2042 0.5
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.2042 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.3289 0.3289
Schistosoma mansoni tar DNA-binding protein 0.0071 0.4591 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.2042 0.5
Trichomonas vaginalis inositol monophosphatase, putative 0.0041 0.2042 0.5
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0041 0.2042 0.5
Brugia malayi TAR-binding protein 0.0071 0.4591 0.4591
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0041 0.2042 0.5
Schistosoma mansoni tar DNA-binding protein 0.0071 0.4591 1
Schistosoma mansoni tar DNA-binding protein 0.0071 0.4591 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.3289 0.3289
Brugia malayi Inositol-1 0.0041 0.2042 0.2042
Loa Loa (eye worm) transcription factor SMAD2 0.0133 1 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.2042 0.5
Loa Loa (eye worm) hypothetical protein 0.0056 0.3289 0.3289
Echinococcus multilocularis tar DNA binding protein 0.0071 0.4591 1
Echinococcus granulosus inositol monophosphatase 1 0.0041 0.2042 0.4448
Schistosoma mansoni hypothetical protein 0.0038 0.1767 0.3848
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0041 0.2042 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.2892 0.63

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 32 umol/L Antifungal activity against Microsporum gypseum ChEMBL. 17900179
MIC (functional) > 64 umol/L Antifungal activity against Candida albicans after 24 hrs ChEMBL. 17900179
MIC (functional) > 64 umol/L Antifungal activity against Candida parapsilosis after 24 hrs ChEMBL. 17900179
MIC (functional) > 64 umol/L Antifungal activity against Cryptococcus neoformans after 72 hrs ChEMBL. 17900179
MIC (functional) > 64 umol/L Antifungal activity against Trichophyton rubrum ChEMBL. 17900179
MIC (functional) > 64 umol/L Antifungal activity against Fonsecaea compacta ChEMBL. 17900179
MIC (functional) > 64 umol/L Antifungal activity against Aspergillus fumigatus ChEMBL. 17900179

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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