Detailed information for compound 1383043

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 354.305 | Formula: C16H16F2N2O5
  • H donors: 1 H acceptors: 2 LogP: 1.23 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)NCC1COCCO1
  • InChi: 1S/C16H16F2N2O5/c17-10-1-2-15(13(18)5-10)24-9-11-6-14(20-25-11)16(21)19-7-12-8-22-3-4-23-12/h1-2,5-6,12H,3-4,7-9H2,(H,19,21)
  • InChiKey: YBHRJZYABGQPPE-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 multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.001 0.0855 0.0855
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.001 0.0855 1
Echinococcus granulosus multidrug resistance protein 1 0.001 0.0855 0.0855
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.001 0.0855 0.0855
Echinococcus granulosus netrin receptor unc 5 0.0056 0.6413 0.6413
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.001 0.0855 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.001 0.0855 0.0855
Trypanosoma cruzi ABC transporter, putative 0.001 0.0785 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.001 0.0855 1
Wolbachia endosymbiont of Brugia malayi ABC-type multidrug transport system, ATPase and permease component 0.0003 0 0.5
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.001 0.0855 1
Schistosoma mansoni ATP-binding cassette sub-family g2 (white protein) (abcg2) 0.001 0.0785 0.0785
Trichomonas vaginalis taga, putative 0.001 0.0855 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.001 0.0855 1
Toxoplasma gondii ATP-binding cassette G family transporter ABCG84 0.001 0.0785 0.9181
Plasmodium falciparum multidrug resistance protein 1 0.001 0.0855 1
Entamoeba histolytica P-glycoprotein-5 0.001 0.0855 1
Schistosoma mansoni multidrug resistance protein 0.001 0.0855 0.0855
Entamoeba histolytica P-glyco protein 6, putative 0.001 0.0855 1
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0056 0.6413 1
Echinococcus granulosus Ankyrin 0.0056 0.6413 0.6413
Giardia lamblia ABC transporter 0.001 0.0758 1
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.001 0.0785 1
Echinococcus granulosus ATP binding cassette sub family G 0.001 0.0785 0.0785
Trichomonas vaginalis abcb9, putative 0.001 0.0855 1
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 0.001 0.0855 1
Mycobacterium tuberculosis Probable transmembrane multidrug efflux pump 0.001 0.0855 1
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.001 0.0785 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0828 0.1291
Trypanosoma brucei ABC transporter, putative 0.001 0.0785 1
Echinococcus granulosus ATP binding cassette sub family G 0.001 0.0785 0.0785
Wolbachia endosymbiont of Brugia malayi ABC-type protease secretion system, ATPase and permease component, AprD 0.0003 0 0.5
Schistosoma mansoni netrin receptor unc5 0.0056 0.6413 0.6413
Echinococcus granulosus ATP binding cassette sub family G 0.001 0.0785 0.0785
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.001 0.0855 1
Trichomonas vaginalis abcb9, putative 0.001 0.0855 1
Schistosoma mansoni ABC transporter 0.0008 0.0607 0.0607
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0056 0.6413 0.6413
Entamoeba histolytica P-glycoprotein-2 0.001 0.0855 1
Echinococcus multilocularis multidrug resistance protein 1 0.0007 0.0479 0.0479
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.001 0.0855 0.0855
Trichomonas vaginalis ABC transporter, putative 0.001 0.0855 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.001 0.0855 1
Plasmodium vivax multidrug resistance protein 1, putative 0.001 0.0855 1
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.001 0.0785 1
Trypanosoma brucei ATP-binding cassette protein, putative 0.001 0.0785 1
Echinococcus granulosus multidrug resistance protein 1 0.001 0.0855 0.0855
Plasmodium vivax ABC transporter G family member 2, putative 0.001 0.0785 0.9181
Echinococcus multilocularis ATP binding cassette sub family G 0.001 0.0785 0.0785
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.001 0.0855 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.001 0.0855 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.001 0.0855 0.0855
Mycobacterium leprae PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER 0.0003 0 0.5
Schistosoma mansoni ankyrin 23/unc44 0.0056 0.6413 0.6413
Entamoeba histolytica P-glycoprotein-2, putative 0.001 0.0855 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.001 0.0855 1
Leishmania major ATP-binding cassette protein subfamily G, member 4, putative 0.001 0.0785 0.9181
Onchocerca volvulus Netrin receptor homolog 0.0056 0.6413 1
Brugia malayi multidrug resistance protein 3 0.001 0.0855 0.1333
Schistosoma mansoni multidrug resistance protein 0.001 0.0855 0.0855
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.001 0.0855 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.001 0.0855 1
Echinococcus granulosus tumor necrosis factor receptor superfamily 0.0086 1 1
Schistosoma mansoni hypothetical protein 0.0056 0.6413 0.6413
Echinococcus multilocularis tumor necrosis factor receptor superfamily 0.0086 1 1
Mycobacterium tuberculosis Probable conserved transmembrane ATP-binding protein ABC transporter 0.0008 0.0579 0.6774
Entamoeba histolytica P-glycoprotein-2 0.001 0.0855 1
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0056 0.6413 0.6413
Loa Loa (eye worm) ABC transporter 0.0008 0.0607 0.0946
Echinococcus granulosus death domain containing protein 0.0056 0.6413 0.6413
Leishmania major ATP-binding cassette protein subfamily G, member 6, putative 0.001 0.0785 0.9181
Loa Loa (eye worm) hypothetical protein 0.0056 0.6413 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.001 0.0855 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.001 0.0855 1
Entamoeba histolytica P-glycoprotein-1 0.001 0.0855 1
Trichomonas vaginalis ABC transporter, half transporter, putative 0.001 0.0855 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.001 0.0855 1
Leishmania major p-glycoprotein 0.001 0.0855 1
Loa Loa (eye worm) multidrug resistance protein 3 0.001 0.0855 0.1333
Trichomonas vaginalis ABC transporter, half transporter, putative 0.001 0.0855 1
Echinococcus multilocularis TNFR CD27 30 40 95 cysteine rich region 0.0086 1 1
Leishmania major ATP-binding cassette protein subfamily B, member 2, putative 0.001 0.0855 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.001 0.0855 1
Trichomonas vaginalis ABC transporter, putative 0.001 0.0855 1
Trypanosoma cruzi ATP-binding cassette protein, putative 0.001 0.0785 1
Echinococcus multilocularis Ankyrin 0.0056 0.6413 0.6413
Plasmodium falciparum ABC transporter G family member 2 0.001 0.0785 0.9181
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.001 0.0855 0.1333
Loa Loa (eye worm) hypothetical protein 0.0056 0.6413 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.001 0.0855 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0056 0.6413 1
Echinococcus multilocularis multidrug resistance protein 1 0.001 0.0855 0.0855
Loa Loa (eye worm) hypothetical protein 0.001 0.0855 0.1333
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.001 0.0828 0.0828
Brugia malayi ABC transporter family protein 0.0008 0.0607 0.0946
Echinococcus granulosus multidrug resistance protein 1 0.0007 0.0479 0.0479
Echinococcus multilocularis netrin receptor unc 5 0.0056 0.6413 0.6413
Mycobacterium leprae PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER 0.0003 0 0.5
Echinococcus multilocularis ATP binding cassette sub family B 0.001 0.0828 0.0828
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0007 0.0479 0.5606
Loa Loa (eye worm) hypothetical protein 0.001 0.0855 0.1333
Echinococcus multilocularis ATP binding cassette sub family G 0.001 0.0785 0.0785
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.001 0.0855 0.5
Echinococcus multilocularis ATP binding cassette sub family G 0.001 0.0785 0.0785
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.001 0.0855 1
Brugia malayi Protein kinase domain containing protein 0.0056 0.6413 1
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0056 0.6413 0.6413
Echinococcus multilocularis multidrug resistance protein 1 0.001 0.0855 0.0855
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.001 0.0855 1
Schistosoma mansoni tumor necrosis factor receptor related 0.0086 1 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.001 0.0855 0.0855
Brugia malayi Uncoordinated protein 44 0.0056 0.6413 1
Brugia malayi Death domain containing protein 0.0056 0.6413 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.001 0.0855 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.001 0.0855 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.001 0.0855 0.0855
Entamoeba histolytica ABC transporter, putative 0.001 0.0785 0.9181
Brugia malayi ABC transporter family protein 0.001 0.0855 0.1333
Trichomonas vaginalis ABC transporter, putative 0.001 0.0855 1
Echinococcus granulosus multidrug resistance protein 1 0.001 0.0855 0.0855
Trichomonas vaginalis ABC transporter, putative 0.001 0.0855 1
Schistosoma mansoni smdr2 0.001 0.0855 0.0855
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.001 0.0855 0.0855
Echinococcus granulosus multidrug resistance protein 1 0.0007 0.0479 0.0479
Schistosoma mansoni multidrug resistance protein 0.001 0.0855 0.0855
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.001 0.0855 0.0855
Schistosoma mansoni hypothetical protein 0.0008 0.0579 0.0579
Entamoeba histolytica P-glycoprotein 5, putative 0.001 0.0855 1
Trichomonas vaginalis abcb9, putative 0.001 0.0855 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference

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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