Detailed information for compound 923875

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 387.858 | Formula: C24H18ClNO2
  • H donors: 1 H acceptors: 2 LogP: 5.94 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)c1n(CC(=O)O)c(cc1c1ccccc1)c1ccccc1
  • InChi: 1S/C24H18ClNO2/c25-20-13-11-19(12-14-20)24-21(17-7-3-1-4-8-17)15-22(26(24)16-23(27)28)18-9-5-2-6-10-18/h1-15H,16H2,(H,27,28)
  • InChiKey: ISSOUANDPYUKDE-UHFFFAOYSA-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
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0242 0.2933 0.4957
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.0523 1 1
Loa Loa (eye worm) hypothetical protein 0.0204 0.1974 0.0655
Onchocerca volvulus 0.0523 1 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0242 0.2933 0.4957
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0341 0.541 0.517
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0242 0.2933 0.4957
Trypanosoma brucei endonuclease G, putative 0.0146 0.0498 0.5
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0242 0.2933 0.4957
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0204 0.1974 0.3004
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0242 0.2933 0.2563
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0242 0.2933 0.2563
Echinococcus granulosus ectonucleotide 0.0204 0.1974 0.3004
Toxoplasma gondii DNA/RNA non-specific endonuclease 0.0146 0.0498 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0182 0.1411 0.5
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0242 0.2933 0.4957
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0242 0.2933 0.2563
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0182 0.1411 0.5
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0182 0.1411 0.0961
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0182 0.1411 0.5
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0242 0.2933 0.4957
Onchocerca volvulus 0.0242 0.2933 0.1772
Schistosoma mansoni hypothetical protein 0.0523 1 1
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0341 0.541 1
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0341 0.541 0.4656
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0182 0.1411 0.5
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0341 0.541 1
Leishmania major endonuclease G, putative 0.0146 0.0498 0.5
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0242 0.2933 0.4957
Onchocerca volvulus 0.0242 0.2933 0.1772
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0146 0.0498 0.5
Loa Loa (eye worm) hypothetical protein 0.0242 0.2933 0.1772
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0146 0.0498 0.5
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0242 0.2933 0.2563
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0242 0.2933 0.4957
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0182 0.1411 0.5
Trypanosoma cruzi endonuclease G, putative 0.0146 0.0498 0.5
Trypanosoma cruzi endonuclease G, putative 0.0146 0.0498 0.5
Loa Loa (eye worm) hypothetical protein 0.0242 0.2933 0.1772
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0182 0.1411 0.5
Loa Loa (eye worm) hypothetical protein 0.0242 0.2933 0.1772
Leishmania major DNA/RNA non-specific endonuclease-like protein 0.0146 0.0498 0.5
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0182 0.1411 0.5
Trypanosoma brucei endonuclease G, putative 0.0146 0.0498 0.5
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0242 0.2933 0.4957
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0182 0.1411 0.5
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0341 0.541 0.517
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0182 0.1411 0.5
Echinococcus multilocularis ectonucleotide 0.0204 0.1974 0.3004
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0126 0 0.5
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0242 0.2933 0.4957
Trypanosoma brucei endonuclease G, putative 0.0146 0.0498 0.5
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0242 0.2933 0.4957
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0182 0.1411 0.5
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0204 0.1974 0.3004
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0242 0.2933 0.2563

Activities

Activity type Activity value Assay description Source Reference
Inhibition (ADMET) = 37.4 % Cytotoxicity against HEK293T cells at 50 uM after 72 hrs by MTT assay ChEMBL. 25016370
MIC (functional) = 64.59 uM Antimycobacterial activity against Mycobacterium tuberculosis H37Rv ATCC 27294 after 28 days by agar dilution method ChEMBL. 25016370

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

No literature references available for this target.

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