Detailed information for compound 157574

Basic information

Technical information
  • TDR Targets ID: 157574
  • Name: N-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]meth yl]-5-methoxy-1-benzofuran-3-yl]ethyl]acetami de
  • MW: 459.382 | Formula: C22H19F6NO3
  • H donors: 1 H acceptors: 1 LogP: 5.6 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)c(CCNC(=O)C)c(o2)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
  • InChi: 1S/C22H19F6NO3/c1-12(30)29-6-5-17-18-11-16(31-2)3-4-19(18)32-20(17)9-13-7-14(21(23,24)25)10-15(8-13)22(26,27)28/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H,29,30)
  • InChiKey: MSLSZDOXNFKNFC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methoxy-benzofuran-3-yl]ethyl]acetamide
  • N-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methoxy-3-benzofuranyl]ethyl]acetamide
  • N-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methoxy-1-benzofuran-3-yl]ethyl]ethanamide
  • N-[2-[2-[3,5-bis(trifluoromethyl)benzyl]-5-methoxy-benzofuran-3-yl]ethyl]acetamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens melatonin receptor 1B Starlite/ChEMBL References
Homo sapiens melatonin receptor 1A Starlite/ChEMBL 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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi hypothetical protein melatonin receptor 1B 362 aa 329 aa 18.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Conserved protein 0.0073 0.0643 0.0899
Loa Loa (eye worm) hypothetical protein 0.0049 0.0363 0.0521
Brugia malayi Calcitonin receptor-like protein seb-1 0.0155 0.1591 0.2281
Echinococcus granulosus GPCR family 2 0.0049 0.0363 0.0667
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0038 0.0238 0.0341
Leishmania major phosphatidylinositol kinase related protein, putative 0.002 0.0023 0.0001
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.0023 0.0033
Trypanosoma cruzi hypothetical protein, conserved 0.0073 0.0643 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.049 0.0901
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.0023 0.0033
Plasmodium vivax hypothetical protein, conserved 0.0073 0.0643 0.0531
Trichomonas vaginalis penicillin-binding protein, putative 0.0073 0.0643 0.0921
Echinococcus multilocularis serine protein kinase ATM 0.0027 0.0108 0.0108
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.049 0.2212
Mycobacterium ulcerans hypothetical protein 0.0073 0.0643 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.0643 0.0921
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0209 0.2217 0.2217
Loa Loa (eye worm) hypothetical protein 0.0073 0.0643 0.0921
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0073 0.0643 0.0899
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0095 0.0895 0.1643
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0238 0.3472
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0592 0.2671
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.005 0.0373 0.0535
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0073 0.0643 0.0899
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0592 0.2671
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0038 0.0238 0.0341
Mycobacterium tuberculosis Conserved protein 0.0073 0.0643 0.0899
Plasmodium falciparum macrophage migration inhibitory factor 0.0621 0.6976 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0209 0.2217 0.4073
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0478 0.5319 0.7625
Leishmania major hypothetical protein, conserved 0.0073 0.0643 0.0892
Echinococcus multilocularis 0.0043 0.0287 0.0287
Echinococcus multilocularis tar DNA binding protein 0.0069 0.0592 0.0592
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0038 0.0239 0.0342
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0043 0.0287 0.1296
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.002 0.0023 0.0042
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0069 0.0592 0.0849
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.0023 0.0033
Loa Loa (eye worm) thyroglobulin type-1 repeat family protein 0.0068 0.0584 0.0837
Trypanosoma cruzi hypothetical protein, conserved 0.0073 0.0643 1
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.002 0.0023 0.0102
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.0023 0.0033
Echinococcus granulosus lysine specific histone demethylase 1A 0.0043 0.0287 0.0528
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0038 0.0238 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0468 0.521 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.0023 0.0033
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.0023 0.0033
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.031 0.338 0.4845
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.002 0.0023 0.0042
Trichomonas vaginalis conserved hypothetical protein 0.0621 0.6976 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.002 0.0023 0.0007
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0038 0.0239 0.0342
Mycobacterium ulcerans dehydrogenase 0.0043 0.0287 0.1219
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.0023 0.0033
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.0023 0.0033
Brugia malayi secreted modular calcium-binding protein 1 0.0068 0.0584 0.0837
Loa Loa (eye worm) hypothetical protein 0.0106 0.1023 0.1466
Schistosoma mansoni hypothetical protein 0.0049 0.0363 0.1639
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0038 0.0239 0.0239
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0095 0.0895 0.0895
Loa Loa (eye worm) beta-lactamase 0.0073 0.0643 0.0921
Loa Loa (eye worm) phosphatidylinositol 3 0.002 0.0023 0.0033
Mycobacterium ulcerans monoamine oxidase 0.0043 0.0287 0.1219
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.0023 0.0033
Giardia lamblia Macrophage migration inhibitory factor 0.0621 0.6976 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0238 0.3472
Onchocerca volvulus 0.0068 0.0584 0.1028
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0095 0.0895 0.1282
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0592 0.2671
Loa Loa (eye worm) RNA binding protein 0.0069 0.0592 0.0849
Loa Loa (eye worm) latrophilin receptor protein 2 0.0049 0.0363 0.0521
Echinococcus multilocularis ubiquitin specific protease 41 0.0038 0.0239 0.0239
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.0023 0.0033
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0043 0.0287 0.0412
Loa Loa (eye worm) hypothetical protein 0.0038 0.0239 0.0342
Plasmodium vivax macrophage migration inhibitory factor, putative 0.0621 0.6976 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.0023 0.0033
Loa Loa (eye worm) hypothetical protein 0.0023 0.0064 0.0092
Mycobacterium ulcerans esterase/lipase LipP 0.0073 0.0643 1
Schistosoma mansoni hypothetical protein 0.0073 0.0642 0.2896
Mycobacterium ulcerans lipase LipD 0.0073 0.0643 1
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0038 0.0239 0.0438
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0209 0.2217 1
Toxoplasma gondii FATC domain-containing protein 0.0027 0.0108 0.0154
Brugia malayi RNA binding protein 0.0069 0.0592 0.0849
Entamoeba histolytica hypothetical protein 0.0027 0.0108 0.0154
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.002 0.0023 0.0033
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0043 0.0287 0.1219
Brugia malayi TAR-binding protein 0.0069 0.0592 0.0849
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.0895 0.4034
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.0023 0.0033
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0038 0.0239 0.3481
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0592 0.2671
Schistosoma mansoni hypothetical protein 0.0176 0.1827 0.8239
Onchocerca volvulus 0.0073 0.0643 0.1314
Entamoeba histolytica macrophage migration inhibitory factor-like protein 0.0621 0.6976 1
Chlamydia trachomatis protoporphyrinogen oxidase 0.0043 0.0287 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0287 0.0412
Mycobacterium leprae Probable lipase LipE 0.0073 0.0643 1
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0038 0.0239 0.1076
Echinococcus granulosus neuropeptide receptor A26 0.0488 0.5444 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0023 0.0064 0.0665
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0038 0.0238 0.0341
Loa Loa (eye worm) hypothetical protein 0.0155 0.1591 0.2281
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.031 0.338 0.4845
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.0023 0.0033
Brugia malayi beta-lactamase 0.0073 0.0643 0.0921
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0049 0.0363 0.0667
Mycobacterium tuberculosis Possible oxidoreductase 0.0043 0.0287 0.0191
Giardia lamblia GTOR 0.002 0.0023 0.0033
Loa Loa (eye worm) MH2 domain-containing protein 0.013 0.1298 0.186
Echinococcus granulosus ubiquitin specific protease 41 0.0038 0.0239 0.0438
Mycobacterium tuberculosis Conserved protein 0.0073 0.0643 0.0899
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.0239 0.0342
Schistosoma mansoni amine oxidase 0.0043 0.0287 0.1296
Trichomonas vaginalis esterase, putative 0.0073 0.0643 0.0921
Loa Loa (eye worm) hypothetical protein 0.0209 0.2217 0.3179
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.0023 0.0033
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0043 0.0287 0.1219
Schistosoma mansoni hypothetical protein 0.0106 0.1023 0.4613
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.0023 0.0033
Loa Loa (eye worm) thyroglobulin type-1 repeat family protein 0.0068 0.0584 0.0837
Schistosoma mansoni hypothetical protein 0.0049 0.0363 0.1639
Schistosoma mansoni transcription factor LCR-F1 0.0073 0.0642 0.2896
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0155 0.1591 0.2281
Loa Loa (eye worm) TAR-binding protein 0.0069 0.0592 0.0849
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.049 0.0673
Brugia malayi MH2 domain containing protein 0.013 0.1298 0.186
Trichomonas vaginalis D-aminoacylase, putative 0.0073 0.0643 0.0921
Echinococcus granulosus geminin 0.0176 0.1827 0.3356
Brugia malayi Thyroglobulin type-1 repeat family protein 0.0068 0.0584 0.0837
Trichomonas vaginalis D-aminoacylase, putative 0.0073 0.0643 0.0921
Mycobacterium tuberculosis Conserved hypothetical protein 0.0043 0.0287 0.0191
Echinococcus granulosus beta LACTamase domain containing family member 0.0073 0.0643 0.1181
Schistosoma mansoni amine oxidase 0.0043 0.0287 0.1296
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0073 0.0643 0.0921
Echinococcus multilocularis survival motor neuron protein 1 0.0245 0.2631 0.2631
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.0023 0.0033
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0095 0.0895 0.1643
Brugia malayi Thyroglobulin type-1 repeat family protein 0.0068 0.0584 0.0837
Loa Loa (eye worm) hypothetical protein 0.0368 0.4049 0.5804
Schistosoma mansoni hypothetical protein 0.0049 0.0363 0.1639
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.0023 0.0033
Brugia malayi Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog 0.0368 0.4049 0.5804
Schistosoma mansoni inositol monophosphatase 0.0038 0.0238 0.1073
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0073 0.0643 0.0899
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0038 0.0239 0.031
Brugia malayi amine oxidase, flavin-containing family protein 0.006 0.0492 0.0706
Loa Loa (eye worm) hypothetical protein 0.0068 0.0584 0.0837
Brugia malayi Inositol-1 0.0038 0.0238 0.0341
Brugia malayi Thyroglobulin type-1 repeat family protein 0.0068 0.0584 0.0837
Echinococcus multilocularis neuropeptide s receptor 0.0488 0.5444 0.5444
Loa Loa (eye worm) hypothetical protein 0.006 0.0492 0.0706
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0238 0.031
Echinococcus multilocularis GPCR, family 2 0.0049 0.0363 0.0363
Entamoeba histolytica hypothetical protein 0.0073 0.0642 0.092
Echinococcus granulosus neuropeptide s receptor 0.0488 0.5444 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0073 0.0642 0.0642
Brugia malayi follicle stimulating hormone receptor 0.0478 0.5319 0.7625
Brugia malayi RNA recognition motif domain containing protein 0.0069 0.0592 0.0849
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.0023 0.0033
Trichomonas vaginalis penicillin-binding protein, putative 0.0073 0.0643 0.0921
Loa Loa (eye worm) hypothetical protein 0.0068 0.0584 0.0837
Brugia malayi beta-lactamase family protein 0.0073 0.0643 0.0921
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0049 0.0363 0.0667
Schistosoma mansoni inositol monophosphatase 0.0038 0.0238 0.1073
Brugia malayi SWIRM domain containing protein 0.0227 0.2422 0.3472
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.002 0.0023 0.0102
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.0023 0.0033
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0038 0.0239 0.0342
Echinococcus multilocularis protoporphyrinogen oxidase 0.0043 0.0287 0.0287
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.0895 0.4034
Toxoplasma gondii ABC1 family protein 0.0073 0.0643 0.0921
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0095 0.0895 0.1282
Echinococcus multilocularis geminin 0.0176 0.1827 0.1827
Echinococcus multilocularis inositol monophosphatase 1 0.0038 0.0238 0.0238
Schistosoma mansoni hypothetical protein 0.005 0.0373 0.1684
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.049 0.6237
Toxoplasma gondii macrophage migration inhibitory factor, putative 0.0621 0.6976 1
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.049 0.2212
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0038 0.0239 0.0438
Mycobacterium tuberculosis Probable lipase LipD 0.0073 0.0643 0.0899
Brugia malayi Bm-MIF-1, identical 0.0621 0.6976 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.0023 0.0033
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.0023 0.0033
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0043 0.0287 0.2123
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.002 0.0023 0.0033
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.0023 0.0033
Loa Loa (eye worm) hypothetical protein 0.0073 0.0643 0.0921
Loa Loa (eye worm) hypothetical protein 0.0073 0.0643 0.0921
Loa Loa (eye worm) hypothetical protein 0.0073 0.0643 0.0921
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0038 0.0239 0.0239
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0073 0.0642 0.1179
Toxoplasma gondii target of rapamycin (TOR), putative 0.002 0.0023 0.0033
Entamoeba histolytica hypothetical protein 0.0073 0.0642 0.092
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0155 0.1591 0.2281
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.0023 0.0033
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.0023 0.0033
Onchocerca volvulus 0.0073 0.0643 0.1314
Echinococcus multilocularis neuropeptide receptor A26 0.0488 0.5444 0.5444
Loa Loa (eye worm) inositol-1 0.0038 0.0238 0.0341
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0027 0.0108 0.0154
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.0023 0.0033
Trichomonas vaginalis conserved hypothetical protein 0.0358 0.3932 0.5637
Trichomonas vaginalis macrophage migration inhibitory factor, mif, putative 0.0621 0.6976 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.0108 0.0154
Trypanosoma cruzi UDP-galactopyranose mutase 0.0043 0.0287 0.4268
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0038 0.0238 0.0341
Entamoeba histolytica hypothetical protein 0.0073 0.0642 0.092
Loa Loa (eye worm) hypothetical protein 0.0209 0.2217 0.3179
Entamoeba histolytica hypothetical protein 0.0073 0.0642 0.092
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.0895 0.4034
Mycobacterium tuberculosis Probable esterase LipL 0.0073 0.0643 0.0899
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0095 0.0895 0.0895
Trichomonas vaginalis inositol monophosphatase, putative 0.0038 0.0238 0.0341
Loa Loa (eye worm) macrophage migration inhibitory factor 0.0621 0.6976 1
Leishmania major UDP-galactopyranose mutase 0.0043 0.0287 0.0381
Onchocerca volvulus 0.0068 0.0584 0.1028
Loa Loa (eye worm) hypothetical protein 0.0068 0.0584 0.0837
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.002 0.0023 0.0033
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0049 0.0363 0.0363
Echinococcus granulosus serine protein kinase ATM 0.0027 0.0108 0.0198
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.0023 0.0033
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0038 0.0239 0.3481
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0038 0.0239 0.1076
Brugia malayi hypothetical protein 0.0043 0.0287 0.0412
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.002 0.0023 0.0023
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.002 0.0023 0.0033
Schistosoma mansoni hypothetical protein 0.0049 0.0363 0.1639
Echinococcus granulosus tar DNA binding protein 0.0069 0.0592 0.1088
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.0023 0.0033
Trichomonas vaginalis D-aminoacylase, putative 0.0073 0.0643 0.0921
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.049 0.0703
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.049 0.0595
Schistosoma mansoni hypothetical protein 0.0176 0.1827 0.8239
Loa Loa (eye worm) hypothetical protein 0.0068 0.0584 0.0837
Onchocerca volvulus 0.0073 0.0643 0.1314
Brugia malayi beta-lactamase family protein 0.0073 0.0643 0.0921
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.049 0.6237
Loa Loa (eye worm) phosphatidylinositol 3 0.002 0.0023 0.0033
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0027 0.0108 0.1371
Brugia malayi latrophilin 2 splice variant baaae 0.0106 0.1023 0.1466
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.002 0.0023 0.0023
Loa Loa (eye worm) hypothetical protein 0.0227 0.2422 0.3472
Loa Loa (eye worm) hypothetical protein 0.0043 0.0287 0.0412
Mycobacterium tuberculosis Probable lipase LipE 0.0073 0.0643 0.0899
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0038 0.0239 0.0342
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0592 0.2671
Loa Loa (eye worm) hypothetical protein 0.0245 0.2631 0.3771
Toxoplasma gondii histone lysine-specific demethylase 0.0043 0.0287 0.0412
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.0023 0.0033
Trypanosoma brucei hypothetical protein, conserved 0.0073 0.0643 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0043 0.0287 0.4268
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.049 0.049
Mycobacterium ulcerans beta-lactamase 0.0073 0.0643 1
Echinococcus granulosus inositol monophosphatase 1 0.0038 0.0238 0.0437
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.049 0.6237
Leishmania major macrophage migration inhibitory factor-like protein 0.0621 0.6976 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0043 0.0287 0.1219
Onchocerca volvulus 0.0068 0.0584 0.1028
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0038 0.0239 0.0342
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0049 0.0363 0.0363
Loa Loa (eye worm) transcription factor SMAD2 0.013 0.1298 0.186
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0073 0.0643 0.2898
Onchocerca volvulus 0.0068 0.0584 0.1028
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0238 0.3472
Mycobacterium tuberculosis Probable hydrolase 0.0073 0.0643 0.0899
Brugia malayi hypothetical protein 0.0245 0.2631 0.3771
Echinococcus multilocularis beta LACTamase domain containing family member 0.0073 0.0643 0.0643
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0073 0.0643 0.0921
Onchocerca volvulus 0.0227 0.2422 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0049 0.0363 0.0521
Schistosoma mansoni survival motor neuron protein 0.005 0.0373 0.1684
Brugia malayi Latrophilin receptor protein 2 0.0049 0.0363 0.0521
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0073 0.0643 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.0643 0.0921
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.0023 0.0033
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0073 0.0643 0.2898
Brugia malayi hypothetical protein 0.0073 0.0642 0.092
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0027 0.0108 0.1371
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0027 0.0108 0.0486
Echinococcus granulosus survival motor neuron protein 1 0.0245 0.2631 0.4832
Mycobacterium leprae conserved hypothetical protein 0.0073 0.0643 1
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0038 0.0239 0.3481
Leishmania major macrophage migration inhibitory factor-like protein 0.0621 0.6976 1
Mycobacterium ulcerans oxidoreductase 0.0043 0.0287 0.1219

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 340 nM Binding affinity on human melatonin receptor type 1B stably transfected in human embryonic kidney (HEK 293) cells using 2-[125I]-iodomelatonin as radioligand. ChEMBL. 12061881
Ki (binding) = 340 nM Binding affinity on human melatonin receptor type 1B stably transfected in human embryonic kidney (HEK 293) cells using 2-[125I]-iodomelatonin as radioligand. ChEMBL. 12061881
Ki (binding) = 476 nM Binding affinity on human melatonin receptor type 1A stably transfected in human embryonic kidney (HEK 293) using 2-[125I]-iodomelatonin as radioligand. ChEMBL. 12061881
Ki (binding) = 476 nM Binding affinity on human melatonin receptor type 1A stably transfected in human embryonic kidney (HEK 293) using 2-[125I]-iodomelatonin as radioligand. ChEMBL. 12061881
pC1 (binding) = 0.322 Binding affinity against Melatonin receptor type 1A ChEMBL. 15177448
pC1 (binding) = 0.469 Binding affinity against melatonin receptor type 1B ChEMBL. 15177448
pC1 (binding) = 0.322 Binding affinity against Melatonin receptor type 1A ChEMBL. 15177448
pC1 (binding) = 0.469 Binding affinity against melatonin receptor type 1B ChEMBL. 15177448
Ratio (binding) = 1.4 Melatonin receptor type 1A/Melatonin receptor type 1B affinity ratio. ChEMBL. 12061881
Ratio (binding) = 1.4 Melatonin receptor type 1A/Melatonin receptor type 1B affinity ratio. ChEMBL. 12061881
Selectivity (binding) = 0.147 Selectivity of the compound (pC2-PC1) was determined ChEMBL. 15177448
Selectivity (binding) = 0.147 Selectivity of the compound (pC2-PC1) was determined ChEMBL. 15177448

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.
 
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External resources for this compound

Bibliographic References

2 literature references were collected for this gene.

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