Detailed information for compound 72020

Basic information

Technical information
  • TDR Targets ID: 72020
  • Name: 4-chloro-N-[2-(1,1,1,3,3,3-hexafluoro-2-hydro xypropan-2-yl)naphthalen-1-yl]benzamide
  • MW: 447.758 | Formula: C20H12ClF6NO2
  • H donors: 2 H acceptors: 2 LogP: 6.38 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)C(=O)Nc1c2ccccc2ccc1C(C(F)(F)F)(C(F)(F)F)O
  • InChi: 1S/C20H12ClF6NO2/c21-13-8-5-12(6-9-13)17(29)28-16-14-4-2-1-3-11(14)7-10-15(16)18(30,19(22,23)24)20(25,26)27/h1-10,30H,(H,28,29)
  • InChiKey: WTTVVKWEIRRULU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-chloro-N-[2-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]-1-naphthyl]benzamide
  • 4-chloro-N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxy-propan-2-yl)naphthalen-1-yl]benzamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens potassium inwardly-rectifying channel, subfamily J, member 11 Starlite/ChEMBL References
Homo sapiens potassium inwardly-rectifying channel, subfamily J, member 8 References

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
Plasmodium falciparum multidrug resistance protein 1 0.0012 0.0192 0.5
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0012 0.0192 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0012 0.0192 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0012 0.0192 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0012 0.0192 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0192 0.0007
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0012 0.0192 1
Entamoeba histolytica P-glycoprotein-2 0.0012 0.0192 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.0192 0.0007
Trichomonas vaginalis ABC transporter, putative 0.0012 0.0192 1
Echinococcus multilocularis multidrug resistance protein 1 0.0012 0.0192 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0012 0.0192 1
Trichomonas vaginalis taga, putative 0.0012 0.0192 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0012 0.0192 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0012 0.0192 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0012 0.0192 1
Echinococcus granulosus multidrug resistance protein 1 0.0012 0.0192 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0012 0.0192 1
Trichomonas vaginalis ABC transporter, putative 0.0012 0.0192 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0012 0.0192 1
Loa Loa (eye worm) hypothetical protein 0.0204 1 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0012 0.0192 1
Leishmania major ATP-binding cassette protein subfamily B, member 2, putative 0.0012 0.0192 0.5
Entamoeba histolytica P-glyco protein 6, putative 0.0012 0.0192 0.5
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0012 0.0192 1
Echinococcus granulosus multidrug resistance protein 1 0.0012 0.0192 1
Trichomonas vaginalis abcb9, putative 0.0012 0.0192 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0012 0.0192 1
Trichomonas vaginalis abcb9, putative 0.0012 0.0192 1
Echinococcus multilocularis multidrug resistance protein 1 0.0012 0.0192 1
Schistosoma mansoni multidrug resistance protein 0.0012 0.0192 0.5
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0012 0.0192 1
Entamoeba histolytica P-glycoprotein-1 0.0012 0.0192 0.5
Schistosoma mansoni multidrug resistance protein 0.0012 0.0192 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0012 0.0192 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0012 0.0192 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0012 0.0192 1
Trichomonas vaginalis ABC transporter, putative 0.0012 0.0192 1
Entamoeba histolytica P-glycoprotein-2, putative 0.0012 0.0192 0.5
Onchocerca volvulus 0.0012 0.0192 0.5
Echinococcus granulosus multidrug resistance protein 1 0.0012 0.0192 1
Schistosoma mansoni smdr2 0.0012 0.0192 0.5
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.0012 0.0192 0.0007
Leishmania major p-glycoprotein 0.0012 0.0192 0.5
Entamoeba histolytica P-glycoprotein-5 0.0012 0.0192 0.5
Schistosoma mansoni multidrug resistance protein 0.0012 0.0192 0.5
Brugia malayi ABC transporter family protein 0.0012 0.0192 0.5
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0012 0.0192 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0012 0.0192 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0012 0.0192 1
Brugia malayi multidrug resistance protein 3 0.0012 0.0192 0.5
Plasmodium vivax multidrug resistance protein 1, putative 0.0012 0.0192 0.5
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0012 0.0192 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0012 0.0192 1
Trichomonas vaginalis abcb9, putative 0.0012 0.0192 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0012 0.0192 1
Trichomonas vaginalis ABC transporter, putative 0.0012 0.0192 1
Mycobacterium tuberculosis Probable transmembrane multidrug efflux pump 0.0012 0.0192 0.5
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0204 1 1
Loa Loa (eye worm) hypothetical protein 0.0204 1 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0012 0.0192 1
Entamoeba histolytica P-glycoprotein 5, putative 0.0012 0.0192 0.5
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0012 0.0192 1
Entamoeba histolytica P-glycoprotein-2 0.0012 0.0192 0.5
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0012 0.0192 1
Toxoplasma gondii hypothetical protein 0.0204 1 1
Loa Loa (eye worm) multidrug resistance protein 3 0.0012 0.0192 0.0007
Echinococcus multilocularis ATP binding cassette sub family B 0.0012 0.0185 0.9639
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0012 0.0192 1
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.0012 0.0185 0.9639
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0012 0.0192 1
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.0012 0.0192 0.5
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0012 0.0192 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0012 0.0192 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = -6.41 Potent effective concentration was evaluated for KATP channel opening activity in pig bladder strips ChEMBL. 12729655
EC50 (binding) = 0.57 uM Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17 ChEMBL. 12729655
EC50 (binding) = 0.57 uM Potassium channel opening activity in vitro using LtK cells transfected with Kir6.2/SUR2B exon 17 ChEMBL. 12729655
Efficacy (functional) = 99 % Maximal efficacy was expressed in comparison to P1075 using KATP activity in pig bladder strips ChEMBL. 12729655
Efficacy (functional) = 99 % Maximal efficacy was expressed in comparison to P1075 using KATP activity in pig bladder strips ChEMBL. 12729655
Log EC50 (functional) = 6.41 uM Potent effective concentration was evaluated for KATP channel opening activity in pig bladder strips ChEMBL. 12729655

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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