Detailed information for compound 145676

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 402.41 | Formula: C22H21F3N2O2
  • H donors: 0 H acceptors: 2 LogP: 4.57 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCn1cc(C(=O)N(CCc2ccccc2)C)c(=O)c2c1ccc(c2)C(F)(F)F
  • InChi: 1S/C22H21F3N2O2/c1-3-27-14-18(21(29)26(2)12-11-15-7-5-4-6-8-15)20(28)17-13-16(22(23,24)25)9-10-19(17)27/h4-10,13-14H,3,11-12H2,1-2H3
  • InChiKey: JLLNEWPSCRDZGK-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 guanine nucleotide binding protein Gs subunit 0.1437 1 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0035 0.0011 0.0011
Echinococcus multilocularis guanine nucleotide binding protein subunit 0.0062 0.0201 0.0201
Brugia malayi MH1 domain containing protein 0.0075 0.0295 0.0295
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0135 0.0726 0.0726
Brugia malayi TAR-binding protein 0.0809 0.5522 0.5522
Loa Loa (eye worm) hypothetical protein 0.0062 0.0201 0.0201
Schistosoma mansoni GTP-binding protein (I) alpha-1subunit gnai1 0.0062 0.0201 0.0201
Plasmodium falciparum ataxin-2 like protein, putative 0.0217 0.1307 1
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0062 0.0201 0.5
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0035 0.0011 0.0011
Echinococcus multilocularis mothers against decapentaplegic 5 0.0075 0.0295 0.0295
Brugia malayi GTP-binding regulatory protein alpha chain - starfish, putative 0.0062 0.0201 0.0201
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0135 0.0726 0.0726
Onchocerca volvulus 0.0251 0.1546 0.5997
Schistosoma mansoni smad1 5 8 and 0.0075 0.0295 0.0295
Loa Loa (eye worm) hypothetical protein 0.0395 0.2578 0.2578
Loa Loa (eye worm) guanine nucleotide-binding protein alpha-6 subunit 0.0062 0.0201 0.0201
Brugia malayi guanine nucleotide-binding protein G-o protein alpha subunit 0.0062 0.0201 0.0201
Echinococcus granulosus guanine nucleotide binding protein G protein 0.0062 0.0201 0.0201
Loa Loa (eye worm) nuclear factor I 0.0041 0.0057 0.0057
Loa Loa (eye worm) RNA binding protein 0.0809 0.5522 0.5522
Loa Loa (eye worm) latrophilin receptor protein 2 0.0135 0.0726 0.0726
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0097 0.0455 0.0455
Echinococcus multilocularis guanine nucleotide binding protein (G protein) 0.0062 0.0201 0.0201
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0097 0.0455 0.0455
Loa Loa (eye worm) hypothetical protein 0.0062 0.0201 0.0201
Brugia malayi MH1 domain containing protein 0.0075 0.0295 0.0295
Loa Loa (eye worm) hypothetical protein 0.0062 0.0201 0.0201
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0112 0.0556 0.0556
Echinococcus multilocularis Smad4 0.0075 0.0295 0.0295
Brugia malayi latrophilin 2 splice variant baaae 0.0293 0.1846 0.1846
Loa Loa (eye worm) hypothetical protein 0.0041 0.0057 0.0057
Schistosoma mansoni GTP-binding protein alpha subunit 0.0062 0.0201 0.0201
Plasmodium vivax ataxin-2 like protein, putative 0.0217 0.1307 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0112 0.0556 0.4209
Loa Loa (eye worm) transcription factor SMAD2 0.1101 0.7602 0.7602
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0809 0.5522 0.5522
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0112 0.0556 0.5
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0062 0.0201 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0035 0.0011 0.0011
Schistosoma mansoni hypothetical protein 0.0135 0.0726 0.0726
Echinococcus granulosus guanine nucleotide binding protein subunit 0.0062 0.0201 0.0201
Trypanosoma cruzi PAB1-binding protein , putative 0.0217 0.1307 1
Schistosoma mansoni tar DNA-binding protein 0.0809 0.5522 0.5522
Loa Loa (eye worm) GTP-binding regulatory protein alpha chain 0.0062 0.0201 0.0201
Brugia malayi N-terminal motif family protein 0.0395 0.2578 0.2578
Loa Loa (eye worm) hypothetical protein 0.0428 0.2812 0.2812
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0075 0.0295 0.0295
Loa Loa (eye worm) G protein alpha subunit 3 0.0062 0.0201 0.0201
Schistosoma mansoni hypothetical protein 0.0135 0.0726 0.0726
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.1437 1 1
Trichomonas vaginalis GTP-binding protein (z) alpha subunit, gnaz, putative 0.0062 0.0201 0.5
Brugia malayi Smad1 0.0075 0.0295 0.0295
Echinococcus multilocularis tar DNA binding protein 0.0809 0.5522 0.5522
Schistosoma mansoni tar DNA-binding protein 0.0809 0.5522 0.5522
Brugia malayi Guanine nucleotide-binding protein alpha-12 subunit, putative 0.0062 0.0201 0.0201
Onchocerca volvulus 0.0062 0.0201 0.078
Entamoeba histolytica G protein alpha subunit, putative 0.0062 0.0201 0.5
Echinococcus granulosus TGF beta signal transducer SmadC 0.0075 0.0295 0.0295
Brugia malayi isocitrate dehydrogenase 0.0035 0.0011 0.0011
Schistosoma mansoni Smad4 0.0075 0.0295 0.0295
Schistosoma mansoni GTP-binding protein (I) alpha-2 subunit gnai2 0.0062 0.0201 0.0201
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.1437 1 1
Schistosoma mansoni GTP-binding protein alpha subunit gna 0.0062 0.0201 0.0201
Brugia malayi Guanine nucleotide-binding protein alpha-3 subunit, putative 0.0062 0.0201 0.0201
Echinococcus granulosus GPCR family 2 0.0135 0.0726 0.0726
Schistosoma mansoni GTP-binding protein (q) alpha-11 subunit gna11 0.0062 0.0201 0.0201
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.1437 1 1
Schistosoma mansoni smad1 5 8 and 0.0075 0.0295 0.0295
Echinococcus granulosus smad 0.0075 0.0295 0.0295
Loa Loa (eye worm) hypothetical protein 0.0217 0.1307 0.1307
Echinococcus granulosus tar DNA binding protein 0.0809 0.5522 0.5522
Loa Loa (eye worm) MH2 domain-containing protein 0.1101 0.7602 0.7602
Brugia malayi hypothetical protein 0.0062 0.0201 0.0201
Loa Loa (eye worm) MH2 domain-containing protein 0.0075 0.0295 0.0295
Brugia malayi MH1 domain containing protein 0.0041 0.0057 0.0057
Brugia malayi Latrophilin receptor protein 2 0.0135 0.0726 0.0726
Brugia malayi guanine nucleotide-binding protein alpha-3 subunit, putative 0.0062 0.0201 0.0201
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0062 0.0201 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0135 0.0726 0.0726
Loa Loa (eye worm) guanine nucleotide-binding protein alpha-12 subunit 0.0062 0.0201 0.0201
Brugia malayi RNA binding protein 0.0809 0.5522 0.5522
Brugia malayi Guanine nucleotide-binding protein alpha-6 subunit, putative 0.0062 0.0201 0.0201
Brugia malayi hypothetical protein 0.014 0.0759 0.0759
Loa Loa (eye worm) Smad1 0.0075 0.0295 0.0295
Schistosoma mansoni GTP-binding protein alpha subunit 0.0062 0.0201 0.0201
Toxoplasma gondii LsmAD domain-containing protein 0.0217 0.1307 1
Schistosoma mansoni GTP-binding protein (I) alpha-2 subunit gnai2 0.0062 0.0201 0.0201
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0112 0.0556 0.0556
Brugia malayi MH2 domain containing protein 0.0075 0.0295 0.0295
Schistosoma mansoni GTP-binding protein alpha subunit gna 0.0062 0.0201 0.0201
Onchocerca volvulus 0.0062 0.0201 0.078
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0428 0.2812 0.2812
Schistosoma mansoni smad 0.0075 0.0295 0.0295
Brugia malayi RNA recognition motif domain containing protein 0.0809 0.5522 0.5522
Onchocerca volvulus 0.0062 0.0201 0.078
Loa Loa (eye worm) hypothetical protein 0.0112 0.0556 0.0556
Echinococcus multilocularis smad 0.0075 0.0295 0.0295
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0135 0.0726 0.0726
Trichomonas vaginalis GTP-binding protein (O) alpha subunit, gnao, putative 0.0062 0.0201 0.5
Loa Loa (eye worm) hypothetical protein 0.0135 0.0726 0.0726
Echinococcus multilocularis gtp binding protein (I) alpha 1subunit 0.0062 0.0201 0.0201
Echinococcus granulosus guanine nucleotide binding protein subunit 0.0062 0.0201 0.0201
Schistosoma mansoni tar DNA-binding protein 0.0809 0.5522 0.5522
Brugia malayi MH1 domain containing protein 0.0041 0.0057 0.0057
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0098 0.046 0.046
Schistosoma mansoni hypothetical protein 0.0097 0.0455 0.0455
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.1437 1 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.0201 0.0201
Trichomonas vaginalis G protein (olf) alpha subunit, gnal, putative 0.0062 0.0201 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.1437 1 1
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0098 0.046 0.046
Loa Loa (eye worm) pax transcription factor protein 2 0.0251 0.1546 0.1546
Schistosoma mansoni trimeric G-protein alpha o subunit 0.0062 0.0201 0.0201
Schistosoma mansoni tar DNA-binding protein 0.0809 0.5522 0.5522
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0035 0.0011 0.5
Schistosoma mansoni hypothetical protein 0.0293 0.1846 0.1846
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0098 0.046 0.046
Echinococcus granulosus gtp binding protein I alpha 1subunit 0.0062 0.0201 0.0201
Brugia malayi MH2 domain containing protein 0.1101 0.7602 0.7602
Brugia malayi Pax transcription factor protein 2 0.0251 0.1546 0.1546
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0035 0.0011 0.0011
Brugia malayi G-protein alpha subunit 0.0062 0.0201 0.0201
Loa Loa (eye worm) hypothetical protein 0.0062 0.0201 0.0201
Schistosoma mansoni hypothetical protein 0.0135 0.0726 0.0726
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0112 0.0556 0.0556
Trichomonas vaginalis GTP-binding protein (q) alpha-11 subunit, gna11, putative 0.0062 0.0201 0.5
Echinococcus multilocularis GPCR, family 2 0.0135 0.0726 0.0726
Plasmodium falciparum ataxin-2 like protein, putative 0.0217 0.1307 1
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0112 0.0556 0.0556
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0035 0.0011 0.0011
Schistosoma mansoni tar DNA-binding protein 0.0809 0.5522 0.5522
Echinococcus multilocularis guanine nucleotide binding protein (G protein) 0.0062 0.0201 0.0201
Brugia malayi MH2 domain containing protein 0.0075 0.0295 0.0295
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0135 0.0726 0.0726
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0075 0.0295 0.0295
Schistosoma mansoni GTP-binding protein (I) alpha subunit gnai 0.0062 0.0201 0.0201
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0035 0.0011 0.0011
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0062 0.0201 0.5
Loa Loa (eye worm) hypothetical protein 0.0293 0.1846 0.1846
Echinococcus multilocularis isocitrate dehydrogenase 0.0035 0.0011 0.0011
Brugia malayi guanine nucleotide-binding protein G(o), alpha subunit, putative 0.0062 0.0201 0.0201
Loa Loa (eye worm) TAR-binding protein 0.0809 0.5522 0.5522
Brugia malayi Calcitonin receptor-like protein seb-1 0.0428 0.2812 0.2812
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.0098 0.046 0.046
Schistosoma mansoni GTP-binding protein (I) alpha-2 subunit gnai2 0.0062 0.0201 0.0201
Loa Loa (eye worm) isocitrate dehydrogenase 0.0035 0.0011 0.0011
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0395 0.2578 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0217 0.1307 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.1437 1 1
Echinococcus granulosus mothers against decapentaplegic 5 0.0075 0.0295 0.0295
Brugia malayi guanine nucleotide-binding protein alpha-7 subunit, putative 0.0062 0.0201 0.0201
Schistosoma mansoni hypothetical protein 0.0135 0.0726 0.0726
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0428 0.2812 0.2812
Loa Loa (eye worm) heterotrimeric G protein alpha subunit 0.0062 0.0201 0.0201
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0112 0.0556 0.0556
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.1437 1 1
Echinococcus granulosus expressed protein 0.0062 0.0201 0.0201
Loa Loa (eye worm) MH1 domain-containing protein 0.0075 0.0295 0.0295
Echinococcus granulosus guanine nucleotide binding protein G protein 0.0062 0.0201 0.0201
Leishmania major hypothetical protein, conserved 0.0217 0.1307 1
Echinococcus multilocularis expressed protein 0.0062 0.0201 0.0201
Schistosoma mansoni GTP-binding protein (I) alpha-1subunit gnai1 0.0062 0.0201 0.0201
Schistosoma mansoni smad1 5 8 and 0.0075 0.0295 0.0295
Echinococcus multilocularis guanine nucleotide binding protein subunit 0.0062 0.0201 0.0201
Brugia malayi Guanine nucleotide-binding protein alpha-3 subunit, putative 0.0062 0.0201 0.0201
Trypanosoma brucei PAB1-binding protein , putative 0.0217 0.1307 1
Schistosoma mansoni GTP-binding protein (q) alpha-11 subunit gna11 0.0062 0.0201 0.0201
Brugia malayi hypothetical protein 0.0217 0.1307 0.1307
Brugia malayi Isocitrate dehydrogenase 0.0035 0.0011 0.0011
Echinococcus granulosus Smad4 0.0075 0.0295 0.0295

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 49 uM Inhibition of phosphodiesterase 4 ChEMBL. 9873593
IC50 (binding) = 49 uM Inhibition of phosphodiesterase 4 ChEMBL. 9873593
Inhibition (binding) = 15 % Inhibition of Rolipram binding to PDE4 at 100 uM ChEMBL. 9873593
Inhibition (binding) = 15 % Inhibition of Rolipram binding to PDE4 at 100 uM ChEMBL. 9873593
Ratio (binding) < 0.49 Relative inhibition of phosphodiesterase 4 activity and Rolipram binding to PDE4 ChEMBL. 9873593

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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