Detailed information for compound 70840

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 282.724 | Formula: C16H11ClN2O
  • H donors: 1 H acceptors: 3 LogP: 4.45 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1nc(/C=C/c2ccccc2)nc2c1c(Cl)ccc2
  • InChi: 1S/C16H11ClN2O/c17-12-7-4-8-13-15(12)16(20)19-14(18-13)10-9-11-5-2-1-3-6-11/h1-10H,(H,18,19,20)/b10-9+
  • InChiKey: PDDLFDRCCOQEJT-MDZDMXLPSA-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
Entamoeba histolytica ubiquitin-activating enzyme, putative 0.0077 0.2902 0.5
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0041 0.1314 0.1314
Loa Loa (eye worm) hypothetical protein 0.0241 1 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.1314 0.1314
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0037 0.1134 0.1134
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0041 0.1314 0.1314
Echinococcus multilocularis NEDD8 activating enzyme E1 catalytic subunit 0.0077 0.2902 0.2902
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0241 1 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.1314 0.1314
Toxoplasma gondii NEDD8-activating enzyme E1 catalytic subunit 0.0077 0.2902 1
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0041 0.1314 0.1314
Schistosoma mansoni ubiquitin-activating enzyme E1C 0.0077 0.2902 0.2902
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0041 0.1314 0.1314
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0041 0.1314 0.1314
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0041 0.1314 0.1314
Brugia malayi hypothetical protein 0.0041 0.1314 0.1314
Loa Loa (eye worm) hypothetical protein 0.0241 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0034 0.1029 0.3248
Schistosoma mansoni voltage-gated potassium channel 0.004 0.128 0.128
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0041 0.1314 0.1314
Trichomonas vaginalis ubiquitin-activating enzyme E1, putative 0.0056 0.1964 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0037 0.1134 0.1134
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0041 0.1314 0.1314
Leishmania major ubiquitin activating enzyme, putative 0.0024 0.0579 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0041 0.1314 0.1314
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0037 0.1134 0.1134
Loa Loa (eye worm) hypothetical protein 0.0032 0.0923 0.0923
Echinococcus granulosus sodium and chloride dependent glycine 0.0041 0.1314 0.1314
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0034 0.1029 0.3248
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0041 0.1314 0.1314
Loa Loa (eye worm) hypothetical protein 0.0041 0.1314 0.1314
Trypanosoma brucei NEDD8 activating enzyme subunit, putative 0.0024 0.0579 0.5
Plasmodium falciparum amino acid transporter, putative 0.0041 0.1314 1
Echinococcus multilocularis sodium and chloride dependent glycine 0.0041 0.1314 0.1314
Treponema pallidum sodium- and chloride- dependent transporter 0.0241 1 0.5
Loa Loa (eye worm) norepinephrine transporter 0.0241 1 1
Loa Loa (eye worm) ectopic membrane ruffles in embryo protein 1 0.0077 0.2902 0.2902
Echinococcus granulosus sodium and chloride dependent glycine 0.0041 0.1314 0.1314
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0041 0.1314 0.1314
Loa Loa (eye worm) hypothetical protein 0.0041 0.1314 0.1314
Echinococcus granulosus NEDD8 activating enzyme E1 catalytic subunit 0.0077 0.2902 0.2902
Loa Loa (eye worm) hypothetical protein 0.0041 0.1314 0.1314
Loa Loa (eye worm) serotonin transporter b 0.0241 1 1
Schistosoma mansoni sodium-dependent amino acid transporter 0.0041 0.1314 0.1314
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0041 0.1314 0.1314
Loa Loa (eye worm) solute carrier family 6 member 4 0.0241 1 1
Plasmodium vivax hypothetical protein, conserved 0.0041 0.1314 1
Echinococcus multilocularis serotonin transporter 0.0241 1 1
Onchocerca volvulus 0.0241 1 1
Loa Loa (eye worm) hypothetical protein 0.0241 1 1
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0041 0.1314 0.1314
Schistosoma mansoni voltage-gated potassium channel 0.004 0.128 0.128
Loa Loa (eye worm) hypothetical protein 0.0041 0.1314 0.1314
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0041 0.1314 0.1314
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0041 0.1314 0.1314
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0041 0.1314 0.1314
Trypanosoma cruzi ubiquitin activating enzyme, putative 0.0024 0.0579 0.5
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0041 0.1314 0.1314
Plasmodium vivax amine transporter, putative 0.0041 0.1314 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0037 0.1134 0.1134
Plasmodium falciparum transporter, putative 0.0041 0.1314 1
Trypanosoma cruzi ubiquitin activating enzyme, putative 0.0024 0.0579 0.5
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0041 0.1314 0.1314
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0041 0.1314 0.1314
Brugia malayi Ectopic membrane ruffles in embryo protein 1 0.0077 0.2902 0.2902
Schistosoma mansoni sodium/chloride dependent transporter 0.0241 1 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.1314 0.1314
Schistosoma mansoni sodium/chloride dependent transporter 0.0041 0.1314 0.1314
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0041 0.1314 0.5
Echinococcus multilocularis sodium and chloride dependent glycine 0.0041 0.1314 0.1314
Schistosoma mansoni sodium/chloride dependent transporter 0.0041 0.1314 0.1314
Echinococcus granulosus serotonin transporter 0.0241 1 1
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0041 0.1314 0.1314
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0041 0.1314 0.1314

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 1 ug ml-1 In vitro inhibition of L1210 murine leukemia cells by using MTT assay in cell culture ChEMBL. 2088342
IC50 (functional) > 1 ug ml-1 In vitro inhibition of L1210 murine leukemia cells by using MTT assay in cell culture ChEMBL. 2088342
IC50 (functional) > 40 uM Inhibition of tubulin polymerization ChEMBL. 2088342
IC50 (functional) > 40 uM Inhibition of tubulin polymerization ChEMBL. 2088342
T/C (functional) = 100 % In vivo inhibition of L1210 murine leukemia cells by using MTT assay in cell culture at a dose of 100 mg/kg ChEMBL. 2088342
T/C (functional) = 100 % In vivo inhibition of L1210 murine leukemia cells by using MTT assay in cell culture at a dose of 100 mg/kg ChEMBL. 2088342

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 2088342

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.
 
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External resources for this compound

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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