Detailed information for compound 514571

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1719.88 | Formula: C94H98F4N16O12
  • H donors: 8 H acceptors: 12 LogP: 10.69 Rotable bonds: 50
    Rule of 5 violations (Lipinski): 4
  • SMILES: CCOC(=O)c1cn(Cc2c(F)cccc2F)c2n(c1=O)c(CN(Cc1ccccc1)CC(=O)NCCCCCC(=O)NCC#Cc1cccc(c1)C#CCNC(=O)CCCCCNC(=O)CN(Cc1c(nc3n1c(=O)c(cn3Cc1c(F)cccc1F)C(=O)OCC)c1ccc(cc1)NC(=O)NCC)Cc1ccccc1)c(n2)c1ccc(cc1)NC(=O)NCC
  • InChi: 1S/C94H98F4N16O12/c1-5-99-91(123)105-69-44-40-67(41-45-69)85-79(113-87(119)73(89(121)125-7-3)57-111(93(113)107-85)55-71-75(95)34-22-35-76(71)96)59-109(53-65-26-13-9-14-27-65)61-83(117)103-48-19-11-17-38-81(115)101-50-24-32-63-30-21-31-64(52-63)33-25-51-102-82(116)39-18-12-20-49-104-84(118)62-110(54-66-28-15-10-16-29-66)60-80-86(68-42-46-70(47-43-68)106-92(124)100-6-2)108-94-112(56-72-77(97)36-23-37-78(72)98)58-74(88(120)114(80)94)90(122)126-8-4/h9-10,13-16,21-23,26-31,34-37,40-47,52,57-58H,5-8,11-12,17-20,38-39,48-51,53-56,59-62H2,1-4H3,(H,101,115)(H,102,116)(H,103,117)(H,104,118)(H2,99,105,123)(H2,100,106,124)
  • InChiKey: LWAQPXNDCUXTJB-UHFFFAOYSA-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
Homo sapiens 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni wnt-5 0.0013 0.0028 0.0055
Echinococcus multilocularis wnt family member wnt11 2 0.0013 0.0028 0.0028
Echinococcus granulosus GPCR family 2 0.0029 0.0241 0.0473
Schistosoma mansoni tar DNA-binding protein 0.0057 0.0604 0.1183
Plasmodium vivax ataxin-2 like protein, putative 0.0024 0.0174 0.5
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0018 0.01 0.0141
Brugia malayi Latrophilin receptor protein 2 0.0029 0.0241 0.0299
Trypanosoma brucei DNA polymerase kappa, putative 0.0018 0.01 0.0148
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0401 0.5103 1
Echinococcus granulosus dna polymerase kappa 0.0018 0.01 0.0196
Loa Loa (eye worm) hypothetical protein 0.0024 0.0174 0.0287
Schistosoma mansoni wnt related 0.0013 0.0028 0.0055
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0018 0.01 0.0196
Brugia malayi MH2 domain containing protein 0.0222 0.2756 0.3824
Echinococcus multilocularis zinc finger transcription factor gli2 0.0296 0.3726 0.3726
Schistosoma mansoni wnt related 0.0013 0.0028 0.0055
Schistosoma mansoni tar DNA-binding protein 0.0057 0.0604 0.1183
Trypanosoma brucei DNA polymerase kappa, putative 0.0018 0.01 0.0148
Echinococcus granulosus Protein Wnt-11b 0.0013 0.0028 0.0055
Echinococcus granulosus carbonic anhydrase 0.0188 0.2322 0.4551
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0018 0.01 0.01
Schistosoma mansoni hypothetical protein 0.0063 0.0686 0.1344
Echinococcus multilocularis protein Wnt 2 0.0013 0.0028 0.0028
Mycobacterium tuberculosis Conserved hypothetical protein 0.0018 0.01 0.5
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0015 0.0056 0.011
Echinococcus multilocularis GPCR, family 2 0.0029 0.0241 0.0241
Leishmania major carbonic anhydrase-like protein 0.0401 0.5103 1
Brugia malayi glutaminase DH11.1 0.0261 0.3277 0.4554
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0401 0.5103 1
Schistosoma mansoni carbonic anhydrase-related 0.0188 0.2322 0.4551
Trypanosoma brucei DNA polymerase kappa, putative 0.0018 0.01 0.0148
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0188 0.2322 0.3215
Brugia malayi RNA binding protein 0.0057 0.0604 0.0807
Brugia malayi MH2 domain containing protein 0.0015 0.0056 0.0039
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0093 0.1069 0.205
Echinococcus multilocularis carbonic anhydrase II 0.0401 0.5103 0.5103
Trypanosoma brucei DNA polymerase IV, putative 0.0018 0.01 0.0148
Mycobacterium ulcerans glutaminase 0.0261 0.3277 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0034 0.0309 0.0309
Schistosoma mansoni hypothetical protein 0.0162 0.1978 0.3876
Loa Loa (eye worm) latrophilin receptor protein 2 0.0029 0.0241 0.042
Loa Loa (eye worm) hypothetical protein 0.0188 0.2322 0.452
Trypanosoma brucei unspecified product 0.0018 0.01 0.0148
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0188 0.2322 0.3215
Schistosoma mansoni DNA polymerase eta 0.0018 0.01 0.0196
Loa Loa (eye worm) transcription factor SMAD2 0.0222 0.2756 0.5376
Loa Loa (eye worm) MH2 domain-containing protein 0.0222 0.2756 0.5376
Echinococcus granulosus TGF beta signal transducer SmadC 0.0015 0.0056 0.011
Loa Loa (eye worm) zinc finger protein 0.0296 0.3726 0.7287
Entamoeba histolytica hypothetical protein 0.0034 0.0309 1
Entamoeba histolytica hypothetical protein 0.0034 0.0309 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0188 0.2322 0.3215
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0093 0.1069 0.1458
Loa Loa (eye worm) MH1 domain-containing protein 0.0015 0.0056 0.0055
Trypanosoma brucei DNA polymerase eta, putative 0.0018 0.01 0.0148
Echinococcus multilocularis geminin 0.0162 0.1978 0.1978
Trypanosoma brucei DNA polymerase IV, putative 0.0018 0.01 0.0148
Brugia malayi ImpB/MucB/SamB family protein 0.0018 0.01 0.01
Trypanosoma brucei DNA polymerase IV, putative 0.0018 0.01 0.0148
Brugia malayi MH1 domain containing protein 0.0015 0.0056 0.0039
Schistosoma mansoni terminal deoxycytidyl transferase 0.0018 0.01 0.0196
Echinococcus granulosus dna polymerase eta 0.0018 0.01 0.0196
Echinococcus multilocularis dna polymerase eta 0.0018 0.01 0.01
Brugia malayi Calcitonin receptor-like protein seb-1 0.0093 0.1069 0.1458
Giardia lamblia DINP protein human, muc B family 0.0018 0.01 0.5
Echinococcus multilocularis smad 0.0015 0.0056 0.0056
Schistosoma mansoni Smad4 0.0015 0.0056 0.011
Trypanosoma brucei DNA polymerase kappa, putative 0.0018 0.01 0.0148
Brugia malayi RNA recognition motif domain containing protein 0.0057 0.0604 0.0807
Trypanosoma brucei DNA polymerase kappa, putative 0.0018 0.01 0.0148
Echinococcus multilocularis WNT 0.0013 0.0028 0.0028
Trichomonas vaginalis glutaminase, putative 0.0261 0.3277 1
Brugia malayi Smad1 0.0015 0.0056 0.0039
Loa Loa (eye worm) hypothetical protein 0.0029 0.0241 0.042
Loa Loa (eye worm) MH2 domain-containing protein 0.0015 0.0056 0.0055
Brugia malayi GnHR receptor homolog 0.0558 0.7163 1
Loa Loa (eye worm) hypothetical protein 0.0093 0.1069 0.205
Brugia malayi hypothetical protein 0.0024 0.0174 0.0204
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0029 0.0241 0.0473
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0401 0.5103 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0029 0.0241 0.0299
Loa Loa (eye worm) hypothetical protein 0.0188 0.2322 0.452
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0173 0.2116 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0018 0.01 0.0148
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0401 0.5103 1
Echinococcus granulosus carbonic anhydrase II 0.0401 0.5103 1
Echinococcus granulosus protein Wnt 1 0.0013 0.0028 0.0055
Schistosoma mansoni smad1 5 8 and 0.0015 0.0056 0.011
Echinococcus granulosus geminin 0.0162 0.1978 0.3876
Loa Loa (eye worm) glutaminase 0.0261 0.3277 0.6402
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0401 0.5103 0.7113
Schistosoma mansoni wnt related 0.0013 0.0028 0.0055
Schistosoma mansoni hypothetical protein 0.0029 0.0241 0.0473
Echinococcus multilocularis WNT 0.0013 0.0028 0.0028
Echinococcus granulosus carbonic anhydrase 0.0188 0.2322 0.4551
Trypanosoma brucei PAB1-binding protein , putative 0.0024 0.0174 0.0293
Trypanosoma brucei DNA polymerase kappa, putative 0.0018 0.01 0.0148
Schistosoma mansoni smad 0.0015 0.0056 0.011
Plasmodium falciparum carbonic anhydrase 0.0188 0.2322 1
Echinococcus granulosus smad 0.0015 0.0056 0.011
Loa Loa (eye worm) hypothetical protein 0.0018 0.01 0.0141
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0029 0.0241 0.0241
Brugia malayi hypothetical protein 0.0016 0.0062 0.0047
Brugia malayi latrophilin 2 splice variant baaae 0.0063 0.0686 0.0922
Loa Loa (eye worm) glutaminase 2 0.0261 0.3277 0.6402
Echinococcus multilocularis carbonic anhydrase 0.0188 0.2322 0.2322
Schistosoma mansoni transcription factor LCR-F1 0.0034 0.0309 0.0605
Entamoeba histolytica hypothetical protein 0.0034 0.0309 1
Schistosoma mansoni tar DNA-binding protein 0.0057 0.0604 0.1183
Schistosoma mansoni carbonic anhydrase-related 0.0188 0.2322 0.4551
Echinococcus granulosus Smad4 0.0015 0.0056 0.011
Echinococcus granulosus mothers against decapentaplegic 5 0.0015 0.0056 0.011
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0015 0.0056 0.0056
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.0174 0.0148
Loa Loa (eye worm) Smad1 0.0015 0.0056 0.0055
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0188 0.2322 0.452
Trypanosoma brucei carbonic anhydrase-like protein 0.0401 0.5103 1
Schistosoma mansoni smad1 5 8 and 0.0015 0.0056 0.011
Schistosoma mansoni carbonic anhydrase 0.0188 0.2322 0.4551
Brugia malayi hypothetical protein 0.0034 0.0309 0.0393
Echinococcus multilocularis Smad4 0.0015 0.0056 0.0056
Echinococcus multilocularis carbonic anhydrase 0.0188 0.2322 0.2322
Schistosoma mansoni hypothetical protein 0.0029 0.0241 0.0473
Echinococcus multilocularis carbonic anhydrase 0.0188 0.2322 0.2322
Echinococcus granulosus protein Wnt 2 0.0013 0.0028 0.0055
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0401 0.5103 0.7113
Brugia malayi MH1 domain containing protein 0.0015 0.0056 0.0039
Echinococcus granulosus carbonic anhydrase 0.0188 0.2322 0.4551
Echinococcus multilocularis mothers against decapentaplegic 5 0.0015 0.0056 0.0056
Brugia malayi TAR-binding protein 0.0057 0.0604 0.0807
Brugia malayi MH2 domain containing protein 0.0015 0.0056 0.0039
Loa Loa (eye worm) carbonic anhydrase 3 0.0401 0.5103 1
Schistosoma mansoni tar DNA-binding protein 0.0057 0.0604 0.1183
Trypanosoma brucei DNA polymerase kappa, putative 0.0018 0.01 0.0148
Echinococcus granulosus zinc finger transcription factor gli2 0.0296 0.3726 0.7302
Schistosoma mansoni hypothetical protein 0.0029 0.0241 0.0473
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0057 0.0604 0.1134
Schistosoma mansoni hypothetical protein 0.0034 0.0309 0.0605
Loa Loa (eye worm) TAR-binding protein 0.0057 0.0604 0.1134
Loa Loa (eye worm) hypothetical protein 0.0063 0.0686 0.1296
Entamoeba histolytica hypothetical protein 0.0034 0.0309 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0188 0.2322 0.3215
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0188 0.2322 0.3215
Echinococcus multilocularis dna polymerase kappa 0.0018 0.01 0.01
Echinococcus granulosus tar DNA binding protein 0.0057 0.0604 0.1183
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0029 0.0241 0.0473
Toxoplasma gondii hypothetical protein 0.0188 0.2322 1
Loa Loa (eye worm) hypothetical protein 0.0173 0.2116 0.4114
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.0174 0.0148
Brugia malayi ImpB/MucB/SamB family protein 0.0018 0.01 0.01
Schistosoma mansoni tar DNA-binding protein 0.0057 0.0604 0.1183
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0029 0.0241 0.0241
Brugia malayi Zinc finger, C2H2 type family protein 0.0296 0.3726 0.5183
Loa Loa (eye worm) hypothetical protein 0.0188 0.2322 0.452
Brugia malayi N-terminal motif family protein 0.0173 0.2116 0.2927
Trypanosoma brucei DNA polymerase kappa, putative 0.0018 0.01 0.0148
Echinococcus granulosus Protein Wnt-5 0.0013 0.0028 0.0055
Echinococcus multilocularis tar DNA binding protein 0.0057 0.0604 0.0604
Trypanosoma brucei DNA polymerase kappa, putative 0.0018 0.01 0.0148
Schistosoma mansoni hypothetical protein 0.0029 0.0241 0.0473
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0401 0.5103 1
Echinococcus multilocularis wingless type MMTV integration site family 0.0013 0.0028 0.0028
Schistosoma mansoni hypothetical protein 0.0162 0.1978 0.3876
Schistosoma mansoni carbonic anhydrase-related 0.0188 0.2322 0.4551
Echinococcus granulosus Protein Wnt-04 0.0013 0.0028 0.0055
Echinococcus multilocularis protein Wnt 1 0.0013 0.0028 0.0028
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0018 0.01 0.0196
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0018 0.01 0.5
Echinococcus granulosus Protein Wnt-111 0.0013 0.0028 0.0055
Schistosoma mansoni glutaminase 0.0261 0.3277 0.6422
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0034 0.0309 0.0605
Schistosoma mansoni wnt related 0.0013 0.0028 0.0055
Leishmania major hypothetical protein, conserved 0.0024 0.0174 0.0148
Schistosoma mansoni smad1 5 8 and 0.0015 0.0056 0.011
Loa Loa (eye worm) RNA binding protein 0.0057 0.0604 0.1134
Schistosoma mansoni hypothetical protein 0.0188 0.2322 0.4551

Activities

Activity type Activity value Assay description Source Reference
Efficacy (functional) = 44 % Antagonist activity at human recombinant GnRHR expressed in CHOK1 cells assessed as reduction in luminescence signal at 3 uM by luciferase reporter gene assay ChEMBL. 18282756
Efficacy (functional) = 44 % Antagonist activity at human recombinant GnRHR expressed in CHOK1 cells assessed as reduction in luminescence signal at 3 uM by luciferase reporter gene assay ChEMBL. 18282756
Efficacy (functional) = 58 % Antagonist activity at human recombinant GnRHR expressed in CHOK1 cells assessed as reduction in luminescence signal at 10 uM by luciferase reporter gene assay ChEMBL. 18282756
Efficacy (functional) = 58 % Antagonist activity at human recombinant GnRHR expressed in CHOK1 cells assessed as reduction in luminescence signal at 10 uM by luciferase reporter gene assay ChEMBL. 18282756
Ki (binding) = 0.93 uM Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells ChEMBL. 18282756
Ki (binding) = 0.93 uM Displacement of [125I]triptorelin from human GnRHR expressed in CHO cells ChEMBL. 18282756

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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