Detailed information for compound 1095892

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 367.413 | Formula: C22H22FNO3
  • H donors: 1 H acceptors: 2 LogP: 5.15 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)c1noc(c1)c1c(O)c(C)c(c2c1CCC(O2)(C)C)C
  • InChi: 1S/C22H22FNO3/c1-12-13(2)21-16(9-10-22(3,4)26-21)19(20(12)25)18-11-17(24-27-18)14-5-7-15(23)8-6-14/h5-8,11,25H,9-10H2,1-4H3
  • InChiKey: AZVGBCGUTFLSQJ-UHFFFAOYSA-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
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0019 0.1085 0.6421
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0011 0.0418 0.0418
Toxoplasma gondii ATPase, AAA family protein 0.001 0.0395 1
Loa Loa (eye worm) hypothetical protein 0.0007 0.0142 0.0142
Loa Loa (eye worm) hypothetical protein 0.001 0.0395 0.0395
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.1611 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0025 0.1611 1
Schistosoma mansoni retinoic acid receptor RXR 0.0011 0.0418 0.1556
Mycobacterium ulcerans NAD-dependent DNA ligase LigA 0.001 0.0395 0.1722
Loa Loa (eye worm) hypothetical protein 0.0011 0.0418 0.0418
Brugia malayi AMP-binding enzyme family protein 0.0007 0.0142 0.0142
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0.1611 1
Schistosoma mansoni topbp1 0.001 0.0395 0.1471
Echinococcus multilocularis smad 0.0009 0.0245 0.0912
Loa Loa (eye worm) MH2 domain-containing protein 0.0127 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0011 0.0418 0.0418
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.001 0.0395 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0019 0.1085 0.6617
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0418 0.0418
Brugia malayi Smad1 0.0009 0.0245 0.0245
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.1 0.6071
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0418 0.0418
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase 0.0007 0.0142 0.0546
Entamoeba histolytica hypothetical protein 0.001 0.0395 0.0994
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0025 0.1611 1
Entamoeba histolytica hypothetical protein 0.0038 0.2686 1
Echinococcus granulosus smad 0.0009 0.0245 0.0912
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.2686 1
Echinococcus granulosus FTZ F1 alpha 0.0011 0.0418 0.1556
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.001 0.0395 1
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0007 0.0142 0.0142
Loa Loa (eye worm) oxidoreductase 0.0007 0.0142 0.0142
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.1611 1
Trichomonas vaginalis conserved hypothetical protein 0.001 0.0395 1
Brugia malayi MH1 domain containing protein 0.0009 0.0245 0.0245
Echinococcus granulosus nibrin 0.001 0.0395 0.1471
Loa Loa (eye worm) hypothetical protein 0.0025 0.1611 0.1611
Loa Loa (eye worm) hypothetical protein 0.0007 0.0142 0.0142
Entamoeba histolytica acyl-CoA synthetase, putative 0.0025 0.1611 0.5772
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0142 0.0546
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0011 0.0418 0.1556
Brugia malayi AMP-binding enzyme family protein 0.0007 0.0142 0.0142
Loa Loa (eye worm) hypothetical protein 0.0011 0.0418 0.0418
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0011 0.0418 0.0418
Loa Loa (eye worm) steroid hormone receptor 0.0011 0.0418 0.0418
Schistosoma mansoni smad1 5 8 and 0.0009 0.0245 0.0912
Trypanosoma brucei BRCA1 C Terminus (BRCT) domain containing protein, putative 0.001 0.0395 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0011 0.0418 0.0418
Giardia lamblia Replication factor C, subunit 1 0.001 0.0395 0.5
Brugia malayi topoisomerase 0.001 0.0395 0.0395
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0011 0.0418 0.1556
Trypanosoma cruzi BRCA1 C Terminus (BRCT) domain containing protein, putative 0.001 0.0395 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.1085 0.1085
Loa Loa (eye worm) hypothetical protein 0.0025 0.1611 0.1611
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0142 0.0546
Echinococcus granulosus acetyl coenzyme A synthetase cytoplasmic 0.0007 0.0142 0.0529
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0142 0.0546
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0418 0.1556
Loa Loa (eye worm) hypothetical protein 0.0011 0.0418 0.0418
Loa Loa (eye worm) MH2 domain-containing protein 0.0009 0.0245 0.0245
Echinococcus multilocularis acetyl coenzyme A synthetase, cytoplasmic 0.0007 0.0142 0.0529
Trichomonas vaginalis conserved hypothetical protein 0.001 0.0395 1
Schistosoma mansoni nuclear hormone receptor 0.0011 0.0418 0.1556
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.001 0.0395 1
Mycobacterium ulcerans hypothetical protein 0.0025 0.1611 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0011 0.0418 0.1556
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0025 0.1611 1
Schistosoma mansoni chromosome transmission fidelity factor 0.001 0.0395 0.1471
Onchocerca volvulus Bile acid receptor homolog 0.0011 0.0418 0.1878
Schistosoma mansoni smad1 5 8 and 0.0009 0.0245 0.0912
Onchocerca volvulus 0.0025 0.1611 1
Trichomonas vaginalis conserved hypothetical protein 0.001 0.0395 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.2686 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0418 0.1556
Schistosoma mansoni smad 0.0009 0.0245 0.0912
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0418 0.0418
Echinococcus multilocularis replication factor c subunit 1 0.001 0.0395 0.1471
Echinococcus granulosus replication factor c subunit 1 0.001 0.0395 0.1471
Brugia malayi photoreceptor-specific nuclear receptor 0.0011 0.0418 0.0418
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0011 0.0418 0.1556
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0011 0.0418 0.1556
Schistosoma mansoni hypothetical protein 0.0038 0.2686 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0011 0.0418 0.1556
Schistosoma mansoni DNA ligase IV 0.001 0.0395 0.1471
Trypanosoma cruzi hypothetical protein, conserved 0.001 0.0395 1
Brugia malayi AMP-binding enzyme family protein 0.0007 0.0142 0.0142
Schistosoma mansoni acetyl-CoA synthetase 0.0007 0.0142 0.0529
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0011 0.0418 0.1556
Echinococcus granulosus TGF beta signal transducer SmadC 0.0009 0.0245 0.0912
Plasmodium falciparum acyl-CoA synthetase 0.0019 0.1085 1
Mycobacterium tuberculosis Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase) 0.0007 0.0142 0.0546
Loa Loa (eye worm) Smad1 0.0009 0.0245 0.0245
Plasmodium vivax replication factor C subunit 1, putative 0.001 0.0395 0.2682
Trichomonas vaginalis conserved hypothetical protein 0.001 0.0395 1
Brugia malayi AMP-binding enzyme family protein 0.0025 0.1611 0.1611
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0009 0.0245 0.0912
Loa Loa (eye worm) hypothetical protein 0.0011 0.0418 0.0418
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0.1611 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0011 0.0418 0.1878
Brugia malayi DKFZp564C0469 protein 0.001 0.0395 0.0395
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0011 0.0418 0.0418
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0011 0.0418 0.0418
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.1 0.6071
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0025 0.1611 1
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.0007 0.0142 0.0546
Loa Loa (eye worm) hypothetical protein 0.0019 0.1085 0.1085
Loa Loa (eye worm) hypothetical protein 0.0011 0.0418 0.0418
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0011 0.0418 0.0418
Onchocerca volvulus 0.0011 0.0418 0.1878
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0009 0.0245 0.0912
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0011 0.0418 0.1556
Brugia malayi AMP-binding enzyme family protein 0.0007 0.0142 0.0142
Echinococcus multilocularis FTZ F1 alpha 0.0011 0.0418 0.1556
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0418 0.0418
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0025 0.1611 1
Brugia malayi acetyl-Coenzyme A synthetase 2 0.0007 0.0142 0.0142
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0.1611 1
Brugia malayi nuclear receptor NHR-88 0.0011 0.0418 0.0418
Brugia malayi MH2 domain containing protein 0.0009 0.0245 0.0245
Entamoeba histolytica acyl-CoA synthetase, putative 0.0025 0.1611 0.5772
Trichomonas vaginalis replication factor C large subunit, putative 0.001 0.0395 1
Schistosoma mansoni RAR-like nuclear receptor 0.0011 0.0418 0.1556
Entamoeba histolytica hypothetical protein 0.0038 0.2686 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.1611 0.1611
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0011 0.0418 0.1556
Schistosoma mansoni Smad4 0.0009 0.0245 0.0912
Echinococcus granulosus ecdysone induced protein 78C 0.0011 0.0418 0.1556
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0011 0.0418 0.0418
Schistosoma mansoni smad1 5 8 and 0.0009 0.0245 0.0912
Echinococcus granulosus Smad4 0.0009 0.0245 0.0912
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0007 0.0142 0.0142
Entamoeba histolytica hypothetical protein 0.0038 0.2686 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0011 0.0418 0.1556
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.001 0.0395 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0418 0.0418
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0019 0.1085 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0011 0.0418 0.0418
Echinococcus multilocularis nibrin 0.001 0.0395 0.1471
Echinococcus multilocularis mothers against decapentaplegic 5 0.0009 0.0245 0.0912
Entamoeba histolytica hypothetical protein 0.0038 0.2686 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0395 0.0395
Loa Loa (eye worm) hypothetical protein 0.001 0.0395 0.0395
Echinococcus multilocularis Smad4 0.0009 0.0245 0.0912
Mycobacterium leprae PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+]) 0.001 0.0395 0.1722
Trichomonas vaginalis conserved hypothetical protein 0.001 0.0395 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0011 0.0418 0.0418
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0011 0.0418 0.0418
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0011 0.0418 0.1878
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0011 0.0418 0.1556
Brugia malayi nuclear hormone receptor 0.0011 0.0418 0.0418
Trypanosoma cruzi hypothetical protein, conserved 0.001 0.0395 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.1 0.6071
Loa Loa (eye worm) hypothetical protein 0.001 0.0395 0.0395
Echinococcus granulosus mothers against decapentaplegic 5 0.0009 0.0245 0.0912
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0418 0.1556
Loa Loa (eye worm) hypothetical protein 0.001 0.0395 0.0395
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.1611 1
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.0007 0.0142 0.0546
Brugia malayi AMP-binding enzyme family protein 0.0025 0.1611 0.1611
Brugia malayi Pax transcription activation domain interacting protein 0.001 0.0395 0.0395
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0418 0.1556
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0418 0.1556
Brugia malayi hypothetical protein 0.001 0.0395 0.0395
Treponema pallidum DNA ligase (lig) 0.001 0.0395 0.5
Loa Loa (eye worm) hypothetical protein 0.001 0.0395 0.0395
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0011 0.0418 0.0418
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0011 0.0418 0.1556
Wolbachia endosymbiont of Brugia malayi NAD-dependent DNA ligase, Lig 0.001 0.0395 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0011 0.0418 0.1556
Schistosoma mansoni topbp1 0.001 0.0395 0.1471
Plasmodium vivax acyl-CoA synthetase, putative 0.0019 0.1085 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0011 0.0418 0.1556
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.2686 1
Mycobacterium tuberculosis Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0142 0.0546
Brugia malayi hypothetical protein 0.0038 0.2686 0.2686
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.1 0.6071
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0011 0.0418 0.1556
Brugia malayi MH2 domain containing protein 0.0009 0.0245 0.0245
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0011 0.0418 0.0418
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0418 0.0418
Entamoeba histolytica Activator 1 140 kDa subunit, putative 0.001 0.0395 0.0994
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0011 0.0418 0.0418
Brugia malayi AMP-binding enzyme family protein 0.0025 0.1611 0.1611
Brugia malayi MH1 domain containing protein 0.0009 0.0245 0.0245
Loa Loa (eye worm) transcription factor SMAD2 0.0127 1 1
Schistosoma mansoni coup transcription factor 0.0011 0.0418 0.1556
Onchocerca volvulus 0.001 0.0395 0.1722
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.001 0.0395 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0025 0.1611 1
Brugia malayi hypothetical protein 0.001 0.0395 0.0395
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.0007 0.0142 0.0546
Loa Loa (eye worm) hypothetical protein 0.0019 0.1085 0.1085
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0011 0.0418 0.0418
Loa Loa (eye worm) hypothetical protein 0.0011 0.0418 0.0418
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0418 0.0418
Entamoeba histolytica acyl-coA synthetase, putative 0.0025 0.1611 0.5772
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0025 0.1611 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.1085 0.1085
Brugia malayi Steroid receptor seven-up type 2 0.0011 0.0418 0.0418
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0007 0.0142 0.0142
Brugia malayi ecdysteroid receptor 0.0011 0.0418 0.0418
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0011 0.0418 0.1556
Loa Loa (eye worm) MH1 domain-containing protein 0.0009 0.0245 0.0245
Loa Loa (eye worm) hypothetical protein 0.0019 0.1085 0.1085
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0007 0.0142 0.0546
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0025 0.1611 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0418 0.0418
Brugia malayi steroid hormone receptor 0.0011 0.0418 0.0418
Plasmodium falciparum replication factor C subunit 1, putative 0.001 0.0395 0.2682
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0011 0.0418 0.1556
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0011 0.0418 0.1556
Brugia malayi ATP dependent DNA ligase C terminal region family protein 0.001 0.0395 0.0395
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0418 0.1556
Trypanosoma cruzi FHA domain containing protein, putative 0.001 0.0395 1
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.0007 0.0142 0.0546

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.52 uM Neuroprotective activity against glutamate-indcued depletion of intracellular glutathione in mouse HT22 cells assessed as increase in cell viability after 24 hrs by MTT assay ChEMBL. 21778061
Efficacy (functional) = 77 % Neuroprotective activity against glutamate-indcued depletion of intracellular glutathione in mouse HT22 cells assessed as increase in cell viability at 10 uM after 24 hrs by MTT assay relative to control ChEMBL. 21778061

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 21778061

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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