Detailed information for compound 406680

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1445.06 | Formula: C71H94ClN17O14
  • H donors: 15 H acceptors: 15 LogP: 2.07 Rotable bonds: 49
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC[C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)N)C)CCCN=C(N)N)CC(C)C)CCCNC(=O)N)Cc1ccc(cc1)O)C)NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@H](Cc1ccc(cc1)Cl)NC(=O)[C@H](Cc1ccc2c(c1)cccc2)NC(=O)C
  • InChi: 1S/C71H94ClN17O14/c1-40(2)32-53(62(95)83-52(16-10-29-78-70(74)75)69(102)89-31-11-17-58(89)66(99)80-41(3)60(73)93)84-61(94)51(15-9-30-79-71(76)103)82-67(100)59(37-44-21-26-50(92)27-22-44)88(5)68(101)57(39-90)87-65(98)56(36-46-12-8-28-77-38-46)86-64(97)55(34-43-19-24-49(72)25-20-43)85-63(96)54(81-42(4)91)35-45-18-23-47-13-6-7-14-48(47)33-45/h6-8,12-14,18-28,33,38,40-41,51-59,90,92H,9-11,15-17,29-32,34-37,39H2,1-5H3,(H2,73,93)(H,80,99)(H,81,91)(H,82,100)(H,83,95)(H,84,94)(H,85,96)(H,86,97)(H,87,98)(H4,74,75,78)(H3,76,79,103)/t41-,51-,52-,53-,54-,55-,56-,57-,58+,59-/m0/s1
  • InChiKey: XFUHCOKIJXRKTI-RSUHWMQASA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Gonadotropin-releasing hormone receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi GnHR receptor homolog Get druggable targets OG5_131719 All targets in OG5_131719
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Gonadotropin-releasing hormone receptor   327 aa 343 aa 21.6 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Gonadotropin-releasing hormone receptor   327 aa 263 aa 23.2 %
Onchocerca volvulus Gonadotropin-releasing hormone receptor   327 aa 284 aa 19.4 %
Echinococcus granulosus allatostatin A receptor Gonadotropin-releasing hormone receptor   327 aa 284 aa 22.9 %
Onchocerca volvulus Gonadotropin-releasing hormone receptor   327 aa 271 aa 20.7 %
Schistosoma japonicum 5-hydroxytryptamine receptor 4, putative Gonadotropin-releasing hormone receptor   327 aa 305 aa 24.9 %
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Gonadotropin-releasing hormone receptor   327 aa 273 aa 19.8 %
Schistosoma mansoni neuropeptide receptor Gonadotropin-releasing hormone receptor   327 aa 263 aa 24.0 %
Echinococcus granulosus tachykinin peptides receptor 99D Gonadotropin-releasing hormone receptor   327 aa 283 aa 19.1 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Gonadotropin-releasing hormone receptor   327 aa 288 aa 24.3 %
Onchocerca volvulus Gonadotropin-releasing hormone receptor   327 aa 336 aa 19.0 %
Brugia malayi ORL1-like opioid receptor Gonadotropin-releasing hormone receptor   327 aa 293 aa 20.8 %
Echinococcus multilocularis neuropeptide receptor Gonadotropin-releasing hormone receptor   327 aa 263 aa 20.9 %
Schistosoma mansoni peptide (allatostatin)-like receptor Gonadotropin-releasing hormone receptor   327 aa 272 aa 23.2 %
Schistosoma japonicum Alpha-1A adrenergic receptor, putative Gonadotropin-releasing hormone receptor   327 aa 290 aa 19.7 %
Loa Loa (eye worm) hypothetical protein Gonadotropin-releasing hormone receptor   327 aa 334 aa 21.6 %
Echinococcus granulosus tm gpcr rhodopsin Gonadotropin-releasing hormone receptor   327 aa 299 aa 23.1 %
Echinococcus multilocularis tachykinin peptides receptor 99D Gonadotropin-releasing hormone receptor   327 aa 283 aa 20.1 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Gonadotropin-releasing hormone receptor   327 aa 288 aa 27.8 %
Onchocerca volvulus Gonadotropin-releasing hormone receptor   327 aa 336 aa 20.8 %
Onchocerca volvulus Gonadotropin-releasing hormone receptor   327 aa 292 aa 19.5 %
Echinococcus multilocularis allatostatin A receptor Gonadotropin-releasing hormone receptor   327 aa 279 aa 23.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0018 0.0012 0.0005
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0018 0.0011 0.0004
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0041 0.0139 0.0346
Brugia malayi Cam kinase protein 1 0.0018 0.0011 0.0001
Brugia malayi beta-lactamase 0.0193 0.0965 0.0956
Giardia lamblia PHD finger protein 15 0.0032 0.0087 0.1301
Loa Loa (eye worm) hypothetical protein 0.0066 0.0274 0.0264
Schistosoma mansoni hypothetical protein 0.0041 0.0139 0.0346
Schistosoma mansoni protein kinase 0.0018 0.0011 0.0004
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0022 0.0036 0.0026
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0021 0.0101
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0534 0.2813 0.7238
Schistosoma mansoni hypothetical protein 0.009 0.0401 0.1048
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0022 0.0036 0.0026
Loa Loa (eye worm) raf kinase 0.042 0.2194 0.2186
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0021 0.0011
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0022 0.0036 0.0026
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.0534 0.2813 0.7245
Trichomonas vaginalis D-aminoacylase, putative 0.0193 0.0965 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0162 0.0792 0.2095
Trichomonas vaginalis CAMK family protein kinase 0.0112 0.0525 0.5386
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0022 0.0036 0.0069
Plasmodium falciparum histone acetyltransferase GCN5 0.0045 0.0159 0.5604
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0534 0.2813 0.7238
Echinococcus multilocularis jumonji domain containing protein 0.0044 0.0154 0.0385
Toxoplasma gondii HEAT repeat-containing protein 0.0066 0.0274 0.2755
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0112 0.0525 0.1379
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0112 0.0521 0.1369
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0022 0.0036 0.0026
Loa Loa (eye worm) acetyltransferase 0.0166 0.0818 0.0809
Trypanosoma cruzi polo-like protein kinase, putative 0.0112 0.0525 0.1307
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0049 0.0179 0.3143
Brugia malayi GnHR receptor homolog 0.0558 0.2945 0.2938
Loa Loa (eye worm) MH2 domain-containing protein 0.0018 0.0012 0.0002
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0112 0.0521 0.1369
Echinococcus granulosus GTP binding nuclear protein Ran 0.0049 0.0179 0.0454
Brugia malayi Protein kinase domain containing protein 0.0018 0.0012 0.0002
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0041 0.0139 0.0346
Brugia malayi Phorbol esters/diacylglycerol binding domain 0.0018 0.0012 0.0002
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.005 0.0187 0.1625
Brugia malayi C1-like domain containing protein 0.0018 0.0012 0.0002
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0021 0.01
Echinococcus multilocularis ecdysone induced protein 78C 0.0022 0.0036 0.0069
Schistosoma mansoni ran 0.0049 0.0179 0.0454
Schistosoma mansoni transcription factor LCR-F1 0.0041 0.0139 0.0346
Brugia malayi MH2 domain containing protein 0.0018 0.0012 0.0002
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0166 0.0818 0.2163
Plasmodium falciparum ataxin-2 like protein, putative 0.002 0.0023 0.0435
Echinococcus multilocularis lysine specific demethylase 5A 0.0038 0.0123 0.0301
Trypanosoma brucei polo-like protein kinase 0.0112 0.0525 0.1354
Brugia malayi jmjC domain containing protein 0.0103 0.0476 0.0466
Trypanosoma cruzi polo-like protein kinase, putative 0.0112 0.0525 0.1307
Schistosoma mansoni serine/threonine protein kinase 0.0018 0.0012 0.0005
Schistosoma mansoni sex comb on midleg homolog 0.005 0.0187 0.0473
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0099 0.0454 0.1189
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0022 0.0036 0.0069
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.0534 0.2813 0.7253
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0201 0.1006 0.2665
Loa Loa (eye worm) hypothetical protein 0.0193 0.0965 0.0956
Schistosoma mansoni smad1 5 8 and 0.0018 0.0012 0.0005
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0706 0.3745 0.3739
Trypanosoma brucei hypothetical protein, conserved 0.0193 0.0965 0.2488
Schistosoma mansoni importin beta-1 0.0066 0.0274 0.0707
Brugia malayi photoreceptor-specific nuclear receptor 0.0022 0.0036 0.0026
Onchocerca volvulus 0.0193 0.0965 1
Toxoplasma gondii PHD-finger domain-containing protein 0.0032 0.0087 0.0788
Leishmania major malonyl-coa decarboxylase-like protein 0.073 0.3878 1
Entamoeba histolytica hypothetical protein 0.0041 0.0139 0.2492
Loa Loa (eye worm) AGC/PKC/IOTA protein kinase 0.0018 0.0012 0.0002
Schistosoma mansoni retinoic acid receptor RXR 0.0022 0.0036 0.0069
Loa Loa (eye worm) hypothetical protein 0.0193 0.0965 0.0956
Echinococcus granulosus mitogen activated protein kinase 11 0.0534 0.2813 0.7503
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.0214 0.0205
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0049 0.0179 0.017
Schistosoma mansoni sex comb on midleg homolog 0.005 0.0187 0.0473
Brugia malayi beta-lactamase family protein 0.0193 0.0965 0.0956
Brugia malayi MH2 domain containing protein 0.0261 0.1332 0.1323
Echinococcus granulosus peregrin 0.0036 0.0109 0.0264
Schistosoma mansoni serine/threonine protein kinase 0.0018 0.0012 0.0005
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.0021 0.0187
Mycobacterium ulcerans lipase LipD 0.0193 0.0965 1
Schistosoma mansoni protein kinase 0.0018 0.0011 0.0004
Brugia malayi Bromodomain containing protein 0.0036 0.0109 0.0099
Echinococcus multilocularis SAM and MBT domain containing protein 0.005 0.0187 0.0473
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0018 0.0012 0.0005
Brugia malayi jmjC domain containing protein 0.0038 0.0123 0.0113
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0054 0.0206 0.2044
Echinococcus granulosus smad 0.0018 0.0012 0.0005
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0049 0.0179 0.1762
Mycobacterium tuberculosis Probable esterase LipL 0.0193 0.0965 0.143
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.0534 0.2813 0.2806
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0022 0.0036 0.0069
Toxoplasma gondii PHD-finger domain-containing protein 0.0032 0.0087 0.0788
Loa Loa (eye worm) jmjC domain-containing protein 0.0038 0.0123 0.0113
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0018 0.0011 0.0004
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0021 0.0101
Schistosoma mansoni smad1 5 8 and 0.0018 0.0012 0.0005
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0032 0.0087 0.0205
Trypanosoma brucei malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.073 0.3878 1
Leishmania major GTP-binding protein, putative 0.0049 0.0179 0.0435
Brugia malayi Steroid receptor seven-up type 2 0.0022 0.0036 0.0026
Schistosoma mansoni hypothetical protein 0.0032 0.0087 0.0205
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0049 0.0179 0.1762
Plasmodium vivax importin-beta 2, putative 0.0066 0.0274 0.2755
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0049 0.0179 0.0411
Trichomonas vaginalis D-aminoacylase, putative 0.0193 0.0965 1
Echinococcus multilocularis FTZ F1 alpha 0.0112 0.0521 0.1369
Trichomonas vaginalis penicillin-binding protein, putative 0.0193 0.0965 1
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0018 0.0012 0.0002
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0018 0.0011 0.0004
Giardia lamblia Histone acetyltransferase GCN5 0.0045 0.0159 0.2731
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0193 0.0965 0.143
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0057 0.0224 0.0214
Loa Loa (eye worm) hypothetical protein 0.0193 0.0965 0.0956
Loa Loa (eye worm) hypothetical protein 0.0022 0.0036 0.0026
Loa Loa (eye worm) steroid hormone receptor 0.0022 0.0036 0.0026
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0018 0.0012 0.0005
Echinococcus granulosus raf serine:threonine protein kinase 0.0422 0.2205 0.5876
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0112 0.0521 0.0512
Brugia malayi Protein kinase c protein 2 0.0018 0.0012 0.0002
Loa Loa (eye worm) beta-lactamase 0.0193 0.0965 0.0956
Brugia malayi Raf kinase 0.0407 0.2125 0.2117
Brugia malayi nuclear receptor NHR-88 0.0022 0.0036 0.0026
Trichomonas vaginalis bromodomain-containing protein, putative 0.0049 0.0181 0.1776
Echinococcus multilocularis mothers against decapentaplegic 5 0.0018 0.0012 0.0005
Schistosoma mansoni protein kinase C mu 0.0018 0.0012 0.0005
Echinococcus granulosus beta LACTamase domain containing family member 0.0193 0.0965 0.2557
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0022 0.0036 0.0069
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0057 0.0224 0.0573
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0022 0.0036 0.0026
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0049 0.0181 0.1776
Schistosoma mansoni jumonji/arid domain-containing protein 0.0038 0.0123 0.0301
Trichomonas vaginalis penicillin-binding protein, putative 0.0193 0.0965 1
Echinococcus granulosus FTZ F1 alpha 0.0444 0.2323 0.6194
Trichomonas vaginalis CAMK family protein kinase 0.0112 0.0525 0.5386
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0022 0.0036 0.0026
Loa Loa (eye worm) hypothetical protein 0.0193 0.0965 0.0956
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0018 0.0011 0.0004
Mycobacterium ulcerans hypothetical protein 0.0193 0.0965 1
Echinococcus granulosus mothers against decapentaplegic 5 0.0018 0.0012 0.0005
Schistosoma mansoni atypical protein kinase C 0.0018 0.0012 0.0005
Echinococcus multilocularis mitogen activated protein kinase 11 0.0534 0.2813 0.7503
Brugia malayi Smad1 0.0018 0.0012 0.0002
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0112 0.0525 0.1379
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0049 0.0179 0.0454
Echinococcus granulosus SAM and MBT domain containing protein 0.005 0.0187 0.0473
Loa Loa (eye worm) PHD-finger family protein 0.0032 0.0087 0.0077
Loa Loa (eye worm) hypothetical protein 0.002 0.0023 0.0013
Schistosoma mansoni serine/threonine protein kinase 0.0422 0.2205 0.5876
Echinococcus multilocularis snurportin 1 0.0706 0.3745 1
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0018 0.0011 0.0004
Schistosoma mansoni serine/threonine protein kinase 0.0018 0.0012 0.0005
Loa Loa (eye worm) TKL/RAF/RAF protein kinase 0.0239 0.1213 0.1205
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0022 0.0036 0.0069
Toxoplasma gondii LsmAD domain-containing protein 0.002 0.0023 0.012
Echinococcus granulosus protein kinase c iota type 0.0018 0.0012 0.0005
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0018 0.0011 0.0004
Plasmodium falciparum phd finger protein, putative 0.0032 0.0087 0.2859
Schistosoma mansoni ap endonuclease 0.0019 0.0021 0.003
Trypanosoma cruzi importin beta-1 subunit, putative 0.0054 0.0206 0.048
Loa Loa (eye worm) hypothetical protein 0.0193 0.0965 0.0956
Loa Loa (eye worm) hypothetical protein 0.0032 0.0087 0.0077
Brugia malayi P38 map kinase family protein 2 0.0534 0.2813 0.2806
Echinococcus granulosus geminin 0.0375 0.195 0.5193
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0021 0.003
Toxoplasma gondii ABC1 family protein 0.0193 0.0965 1
Mycobacterium tuberculosis Conserved protein 0.0193 0.0965 0.143
Echinococcus multilocularis mitogen activated protein kinase 14 0.0534 0.2813 0.7503
Schistosoma mansoni thyroid hormone receptor 0.0022 0.0036 0.0069
Brugia malayi MH2 domain containing protein 0.0018 0.0012 0.0002
Loa Loa (eye worm) hypothetical protein 0.0022 0.0036 0.0026
Entamoeba histolytica hypothetical protein 0.0041 0.0139 0.2492
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.073 0.3878 1
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0057 0.0224 0.0573
Entamoeba histolytica acetyltransferase, GNAT family 0.0045 0.0159 0.2867
Trypanosoma brucei calcium/calmodulin-dependent protein kinase, putative 0.0018 0.0011 0.0029
Echinococcus multilocularis geminin 0.0375 0.195 0.5193
Loa Loa (eye worm) CAMK/CAMK2 protein kinase 0.0018 0.0011 0.0001
Plasmodium falciparum ataxin-2 like protein, putative 0.002 0.0023 0.0435
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0022 0.0036 0.0026
Loa Loa (eye worm) hypothetical protein 0.0112 0.0521 0.0512
Trichomonas vaginalis CAMK family protein kinase 0.0057 0.0225 0.2236
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0054 0.0206 0.2044
Schistosoma mansoni RAR-like nuclear receptor 0.0022 0.0036 0.0069
Echinococcus granulosus TGF beta signal transducer SmadC 0.0018 0.0012 0.0005
Wolbachia endosymbiont of Brugia malayi malonyl-CoA decarboxylase 0.1859 1 1
Brugia malayi MH1 domain containing protein 0.0018 0.0012 0.0002
Brugia malayi acetyltransferase, GNAT family protein 0.0166 0.0818 0.0809
Echinococcus granulosus Serine/threonine-protein kinase Genghis Khan 0.0018 0.0012 0.0005
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0193 0.0965 0.2557
Mycobacterium leprae conserved hypothetical protein 0.0193 0.0965 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0193 0.0965 1
Schistosoma mansoni hypothetical protein 0.0706 0.3745 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0022 0.0036 0.0026
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0193 0.0965 0.0956
Schistosoma mansoni Smad4 0.0018 0.0012 0.0005
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0021 0.5
Brugia malayi Importin beta-1 subunit 0.0066 0.0274 0.0264
Leishmania major hypothetical protein, conserved 0.0193 0.0965 0.2466
Schistosoma mansoni ap endonuclease 0.0019 0.0021 0.003
Echinococcus multilocularis mitogen activated protein kinase 14 0.0534 0.2813 0.7503
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0049 0.0179 0.0463
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0099 0.0454 0.1189
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0112 0.0521 0.0512
Loa Loa (eye worm) hypothetical protein 0.0054 0.0209 0.0199
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0112 0.0521 0.1369
Brugia malayi steroid hormone receptor 0.0022 0.0036 0.0026
Brugia malayi PHD-finger family protein 0.0032 0.0087 0.0077
Schistosoma mansoni jumonji/arid domain-containing protein 0.0038 0.0123 0.0301
Mycobacterium tuberculosis Probable lipase LipD 0.0193 0.0965 0.143
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0193 0.0965 0.2557
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0022 0.0036 0.0026
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0022 0.0036 0.0069
Schistosoma mansoni hypothetical protein 0.0375 0.195 0.5193
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.0021 0.0025
Echinococcus multilocularis mitogen activated protein kinase 11 0.0534 0.2813 0.7503
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0021 0.0011
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0022 0.0036 0.0069
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0099 0.0454 0.1189
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0022 0.0036 0.0026
Echinococcus granulosus Protein kinase C brain isozyme 0.0018 0.0012 0.0005
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0021 0.0054
Mycobacterium tuberculosis Conserved protein 0.0193 0.0965 0.143
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0022 0.0036 0.0026
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0193 0.0965 1
Schistosoma mansoni serine/threonine protein kinase 0.0112 0.0525 0.1379
Echinococcus granulosus importin subunit beta 1 0.0066 0.0274 0.0707
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0099 0.0454 0.1189
Brugia malayi RNA, U transporter 1 0.0188 0.0936 0.0927
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0021 0.0363
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0166 0.0818 0.2163
Brugia malayi beta-lactamase family protein 0.0193 0.0965 0.0956
Schistosoma mansoni coup transcription factor 0.0022 0.0036 0.0069
Loa Loa (eye worm) hypothetical protein 0.005 0.0187 0.0177
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0049 0.0179 0.017
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0022 0.0036 0.0069
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0022 0.0036 0.0069
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0022 0.0036 0.0026
Onchocerca volvulus Alhambra homolog 0.0032 0.0087 0.0548
Brugia malayi Nuclear hormone receptor-like 1 0.0022 0.0036 0.0026
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0022 0.0036 0.0026
Trichomonas vaginalis CAMK family protein kinase 0.0112 0.0525 0.5386
Loa Loa (eye worm) calcium/calmodulin-dependent protein kinase ID 0.0018 0.0011 0.0001
Trypanosoma brucei importin beta-1 subunit, putative 0.0066 0.0274 0.0707
Trypanosoma brucei importin beta-1 subunit, putative 0.0066 0.0274 0.0707
Schistosoma mansoni hypothetical protein 0.0375 0.195 0.5193
Onchocerca volvulus 0.0193 0.0965 1
Loa Loa (eye worm) MBCTL1 0.0057 0.0224 0.0214
Toxoplasma gondii exonuclease III APE 0.0019 0.0021 0.01
Plasmodium vivax hypothetical protein, conserved 0.0193 0.0965 1
Echinococcus multilocularis PHD finger protein rhinoceros 0.0032 0.0087 0.0205
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0022 0.0036 0.0069
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0049 0.0179 0.6394
Giardia lamblia Kinase, PLK 0.0112 0.0525 1
Echinococcus multilocularis importin subunit beta 1 0.0066 0.0274 0.0707
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0049 0.0181 0.1776
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0193 0.0965 0.143
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0103 0.0476 0.1248
Schistosoma mansoni myelin transcription factor 1 myt1 0.0057 0.0224 0.0573
Loa Loa (eye worm) mbt repeat family protein 0.005 0.0187 0.0177
Loa Loa (eye worm) hypothetical protein 0.0022 0.0036 0.0026
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0201 0.1006 0.2665
Schistosoma mansoni ran 0.0049 0.0179 0.0454
Plasmodium vivax hypothetical protein, conserved 0.0032 0.0087 0.0788
Loa Loa (eye worm) hypothetical protein 0.0022 0.0036 0.0026
Echinococcus multilocularis beta LACTamase domain containing family member 0.0193 0.0965 0.2557
Echinococcus multilocularis smad 0.0018 0.0012 0.0005
Entamoeba histolytica hypothetical protein 0.0041 0.0139 0.2492
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0049 0.0181 0.1776
Entamoeba histolytica serine/threonine protein kinase, putative 0.0112 0.0525 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0049 0.0181 0.1776
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0022 0.0036 0.0026
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0022 0.0036 0.0026
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0099 0.0454 0.0445
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0021 0.003
Schistosoma mansoni serine/threonine protein kinase 0.0018 0.0012 0.0005
Loa Loa (eye worm) jmjC domain-containing protein 0.0065 0.0269 0.0259
Echinococcus multilocularis raf serine:threonine protein kinase 0.0422 0.2205 0.5876
Echinococcus multilocularis thyroid hormone receptor alpha 0.0022 0.0036 0.0069
Echinococcus multilocularis protein kinase c iota type 0.0018 0.0012 0.0005
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0049 0.0179 0.0411
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0099 0.0454 0.1189
Onchocerca volvulus Serine\/threonine kinase homolog 0.0112 0.0525 0.5266
Onchocerca volvulus 0.0193 0.0965 1
Echinococcus granulosus mitogen activated protein kinase 14 0.0534 0.2813 0.7503
Brugia malayi protein kinase C II. 0.0018 0.0012 0.0002
Mycobacterium leprae Probable lipase LipE 0.0193 0.0965 0.5
Echinococcus multilocularis protein kinase c epsilon type 0.0018 0.0012 0.0005
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0112 0.0525 0.0516
Loa Loa (eye worm) hypothetical protein 0.0022 0.0036 0.0026
Echinococcus multilocularis histone acetyltransferase MYST2 0.0057 0.0224 0.0573
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0018 0.0012 0.0002
Echinococcus granulosus lysine specific demethylase 5A 0.0038 0.0123 0.0301
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0193 0.0965 0.0956
Echinococcus granulosus jumonji domain containing protein 0.0044 0.0154 0.0385
Schistosoma mansoni serine/threonine protein kinase 0.0018 0.0011 0.0004
Schistosoma mansoni smad1 5 8 and 0.0018 0.0012 0.0005
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.0214 0.0205
Mycobacterium ulcerans esterase/lipase LipP 0.0193 0.0965 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0099 0.0454 0.1189
Plasmodium vivax ataxin-2 like protein, putative 0.002 0.0023 0.012
Echinococcus granulosus polycomb protein SCMH1 0.005 0.0187 0.0473
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0022 0.0036 0.0026
Echinococcus multilocularis serine:threonine protein kinase MRCK beta 0.0018 0.0012 0.0005
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 1 0.0018 0.0011 0.0004
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0099 0.0454 0.1189
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0022 0.0036 0.0069
Entamoeba histolytica hypothetical protein 0.0041 0.0139 0.2492
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0193 0.0965 0.143
Brugia malayi ecdysteroid receptor 0.0022 0.0036 0.0026
Brugia malayi MH1 domain containing protein 0.0018 0.0012 0.0002
Trichomonas vaginalis CAMK family protein kinase 0.0112 0.0525 0.5386
Loa Loa (eye worm) hypothetical protein 0.0057 0.0224 0.0214
Trypanosoma cruzi hypothetical protein, conserved 0.0193 0.0965 0.2447
Echinococcus granulosus ecdysone induced protein 78C 0.0022 0.0036 0.0069
Mycobacterium tuberculosis Probable hydrolase 0.0193 0.0965 0.143
Loa Loa (eye worm) hypothetical protein 0.1859 1 1
Trypanosoma cruzi PAB1-binding protein , putative 0.002 0.0023 0.0005
Schistosoma mansoni hypothetical protein 0.0308 0.1586 0.4218
Loa Loa (eye worm) hypothetical protein 0.0022 0.0036 0.0026
Brugia malayi mbt repeat family protein 0.005 0.0187 0.0177
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0022 0.0036 0.0069
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0022 0.0036 0.0069
Brugia malayi hypothetical protein 0.002 0.0023 0.0013
Schistosoma mansoni protein kinase 0.0018 0.0011 0.0004
Trypanosoma cruzi hypothetical protein, conserved 0.0193 0.0965 0.2447
Echinococcus multilocularis Smad4 0.0018 0.0012 0.0005
Trypanosoma cruzi PAB1-binding protein , putative 0.002 0.0023 0.0005
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0112 0.0525 0.1328
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.0214 0.0205
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0018 0.0011 0.0004
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0103 0.0476 0.1248
Echinococcus granulosus histone acetyltransferase MYST2 0.0057 0.0224 0.0573
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0099 0.0454 0.0445
Echinococcus granulosus histone acetyltransferase KAT2B 0.0049 0.0181 0.0457
Brugia malayi nuclear hormone receptor 0.0022 0.0036 0.0026
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0022 0.0036 0.0069
Echinococcus granulosus snurportin 1 0.0706 0.3745 1
Brugia malayi serine/threonine-protein kinase plk-2 0.0112 0.0525 0.0516
Leishmania major hypothetical protein, conserved 0.002 0.0023 0.003
Echinococcus granulosus PHD finger protein rhinoceros 0.0032 0.0087 0.0205
Loa Loa (eye worm) hypothetical protein 0.0055 0.0214 0.0205
Schistosoma mansoni hypothetical protein 0.0038 0.012 0.0294
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0022 0.0036 0.0069
Schistosoma mansoni thyroid hormone receptor 0.0022 0.0036 0.0069
Schistosoma mansoni steroid hormone receptor ad4bp 0.0022 0.0036 0.0069
Mycobacterium tuberculosis Probable lipase LipE 0.0193 0.0965 0.143
Trichomonas vaginalis CAMK family protein kinase 0.0112 0.0525 0.5386
Loa Loa (eye worm) hypothetical protein 0.0022 0.0036 0.0026
Schistosoma mansoni nuclear hormone receptor 0.0022 0.0036 0.0069
Loa Loa (eye worm) transcription factor SMAD2 0.0261 0.1332 0.1323
Leishmania major importin beta-1 subunit, putative 0.0054 0.0206 0.0504
Echinococcus granulosus protein kinase c epsilon type 0.0018 0.0012 0.0005
Brugia malayi hypothetical protein 0.0041 0.0139 0.013
Brugia malayi mbt repeat family protein 0.005 0.0187 0.0177
Schistosoma mansoni smad 0.0018 0.0012 0.0005
Entamoeba histolytica Ran family GTPase 0.0049 0.0179 0.3272
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0022 0.0036 0.0026
Trypanosoma brucei PAB1-binding protein , putative 0.002 0.0023 0.0059
Onchocerca volvulus 0.005 0.0187 0.1625
Plasmodium falciparum importin beta, putative 0.0066 0.0274 1
Trichomonas vaginalis CAMK family protein kinase 0.0057 0.0225 0.2236
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0022 0.0036 0.0026
Trichomonas vaginalis importin beta-1, putative 0.0054 0.0206 0.2044
Trichomonas vaginalis ran, putative 0.0049 0.0179 0.1762
Echinococcus multilocularis polycomb protein SCMH1 0.005 0.0187 0.0473
Loa Loa (eye worm) Smad1 0.0018 0.0012 0.0002
Loa Loa (eye worm) MH1 domain-containing protein 0.0018 0.0012 0.0002
Trichomonas vaginalis CAMK family protein kinase 0.0112 0.0525 0.5386
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.012 0.011
Mycobacterium tuberculosis Conserved protein 0.0193 0.0965 0.143
Loa Loa (eye worm) hypothetical protein 0.0018 0.0011 0.0001
Loa Loa (eye worm) MH2 domain-containing protein 0.0261 0.1332 0.1323
Loa Loa (eye worm) hypothetical protein 0.0193 0.0965 0.0956
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.005 0.0187 0.0473
Schistosoma mansoni jumonji domain containing protein 0.0082 0.0361 0.0939
Brugia malayi Calcium/calmodulin-dependent protein kinase type II alpha chain 0.0018 0.0011 0.0001
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0022 0.0036 0.0069
Echinococcus granulosus Smad4 0.0018 0.0012 0.0005
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.073 0.3878 1
Brugia malayi protein kinase C3,putative 0.0018 0.0012 0.0002
Schistosoma mansoni serine/threonine protein kinase 0.0018 0.0012 0.0005
Entamoeba histolytica hypothetical protein 0.0054 0.0206 0.3795
Mycobacterium tuberculosis Possible penicillin-binding protein 0.1236 0.6621 1
Trichomonas vaginalis CAMK family protein kinase 0.0112 0.0525 0.5386
Echinococcus multilocularis peregrin 0.0036 0.0109 0.0264
Mycobacterium ulcerans beta-lactamase 0.0193 0.0965 1
Trichomonas vaginalis esterase, putative 0.0193 0.0965 1
Schistosoma mansoni kinase 0.0058 0.0232 0.0596
Loa Loa (eye worm) hypothetical protein 0.0038 0.012 0.011

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 1.65 ug ml-1 Effective dose of the antagonist that gives 50% of the maximal release of histamine from rat peritoneal mast cells ChEMBL. 8385226
Ki (binding) = -10.87 The negative logarithm of the concentration of antagonist that inhibits 50% of the binding of 125 I-labeled leuprolide to the rat pituitary LHRH receptor ChEMBL. 8385226
Log Ki (binding) = 10.87 The negative logarithm of the concentration of antagonist that inhibits 50% of the binding of 125 I-labeled leuprolide to the rat pituitary LHRH receptor ChEMBL. 8385226
pA2 (functional) = 10.8 The negative logarithm of the concentration of the antagonist that requires 2-fold higher concentration of the agonist to release LH from cultured rat pituitary cells ChEMBL. 8385226
Solubility = 12 mg ml-1 Solubility was determined in 5% dextrose, pH 4.5 ChEMBL. 8385226

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

1 literature reference was collected for this gene.

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