Detailed information for compound 203637

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 561.576 | Formula: C31H29F2N3O5
  • H donors: 0 H acceptors: 2 LogP: 5.06 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC(=O)c1cn(Cc2ccccc2F)c2n(c1=O)c(CN(Cc1ccco1)C)c(c2F)c1cccc(c1)OC
  • InChi: 1S/C31H29F2N3O5/c1-4-40-31(38)24-18-35(16-21-9-5-6-13-25(21)32)29-28(33)27(20-10-7-11-22(15-20)39-3)26(36(29)30(24)37)19-34(2)17-23-12-8-14-41-23/h5-15,18H,4,16-17,19H2,1-3H3
  • InChiKey: UEQGUDFYRACBAE-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 multilocularis Transcription factor, JmjC domain containing protein 0.0061 0.4231 0.5618
Schistosoma mansoni protein phosphatase 2C 0.0016 0.0238 0.0238
Mycobacterium tuberculosis Probable reductase 0.009 0.6774 0.8837
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0098 0.753 0.7596
Schistosoma mansoni terminal deoxycytidyl transferase 0.002 0.0573 0.0573
Trypanosoma brucei polo-like protein kinase 0.0098 0.753 1
Schistosoma mansoni phosphatidylserine receptor 0.0016 0.0238 0.0238
Brugia malayi RNA binding protein 0.0066 0.465 0.4727
Trichomonas vaginalis CAMK family protein kinase 0.0098 0.753 1
Plasmodium vivax JmjC domain containing protein 0.0016 0.0238 0.1042
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0573 0.0761
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0573 0.0761
Trypanosoma brucei DNA polymerase eta, putative 0.002 0.0573 0.0761
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0061 0.4231 0.5618
Loa Loa (eye worm) MH2 domain-containing protein 0.0124 0.9837 1
Trypanosoma brucei unspecified product 0.0014 0.0019 0.0025
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0573 0.0761
Mycobacterium ulcerans DNA polymerase IV 0.002 0.0573 0.13
Echinococcus granulosus lysine specific demethylase 6a 0.0016 0.0238 0.0317
Brugia malayi serine/threonine-protein kinase plk-2 0.0098 0.753 0.7655
Echinococcus multilocularis JmjC domain containing protein 4 0.0016 0.0238 0.0317
Brugia malayi MH2 domain containing protein 0.0124 0.9837 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.002 0.0573 0.0748
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0573 0.0761
Trichomonas vaginalis DNA polymerase eta, putative 0.002 0.0573 0.0761
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0063 0.4407 0.5853
Loa Loa (eye worm) transcription factor SMAD2 0.0124 0.9837 1
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0573 0.0582
Trypanosoma brucei JmjC domain, hydroxylase, putative 0.0016 0.0238 0.0317
Brugia malayi jmjC domain containing protein 0.0016 0.0238 0.0242
Echinococcus multilocularis dna polymerase kappa 0.002 0.0573 0.0761
Treponema pallidum NADH oxidase 0.0014 0 0.5
Echinococcus granulosus lysine specific demethylase 5A 0.0061 0.4231 0.5618
Plasmodium falciparum JmjC domain-containing protein, putative 0.0016 0.0238 0.1042
Trichomonas vaginalis CAMK family protein kinase 0.0098 0.753 1
Giardia lamblia Kinase, PLK 0.0098 0.753 1
Echinococcus multilocularis dna polymerase eta 0.002 0.0573 0.0761
Schistosoma mansoni tar DNA-binding protein 0.0066 0.465 0.465
Trypanosoma cruzi polo-like protein kinase, putative 0.0098 0.753 1
Leishmania major DNA polymerase eta, putative 0.002 0.0573 0.0761
Echinococcus granulosus JmjC domain containing protein 4 0.0016 0.0238 0.0317
Brugia malayi jmjC domain containing protein 0.0061 0.4231 0.4301
Brugia malayi jmjC domain containing protein 0.0016 0.0238 0.0242
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0573 0.0582
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.01 0.7665 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.002 0.0573 0.0573
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.002 0.0573 0.0761
Toxoplasma gondii aldehyde dehydrogenase 0.0063 0.4407 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.002 0.0573 0.0761
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.4407 0.4407
Trichomonas vaginalis CAMK family protein kinase 0.0098 0.753 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0061 0.4231 0.5618
Schistosoma mansoni tar DNA-binding protein 0.0066 0.465 0.465
Loa Loa (eye worm) glutathione reductase 0.0039 0.2288 0.2135
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0016 0.0238 0.0317
Trypanosoma brucei DNA polymerase kappa, putative 0.0014 0.0019 0.0025
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0014 0 0.5
Mycobacterium tuberculosis Probable dehydrogenase 0.009 0.6774 0.8837
Loa Loa (eye worm) hypothetical protein 0.002 0.0573 0.0349
Trypanosoma brucei DNA polymerase kappa, putative 0.0014 0.0019 0.0025
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0098 0.753 1
Leishmania major trypanothione reductase 0.0039 0.2288 0.3039
Schistosoma mansoni jumonji/arid domain-containing protein 0.0061 0.4231 0.4231
Echinococcus multilocularis phd:f box containing protein 0.0016 0.0238 0.0317
Toxoplasma gondii histone lysine demethylase JMJD6a 0.0016 0.0238 0.0541
Plasmodium vivax thioredoxin reductase, putative 0.0039 0.2288 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0573 0.0761
Loa Loa (eye worm) thioredoxin reductase 0.0039 0.2288 0.2135
Trypanosoma cruzi DNA polymerase eta, putative 0.002 0.0573 0.0761
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.4407 0.4407
Trichomonas vaginalis CAMK family protein kinase 0.0049 0.3115 0.4137
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0014 0 0.5
Schistosoma mansoni DNA polymerase eta 0.002 0.0573 0.0573
Schistosoma mansoni tar DNA-binding protein 0.0066 0.465 0.465
Echinococcus granulosus thioredoxin glutathione reductase 0.004 0.2335 0.3101
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.002 0.0573 0.0748
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0573 0.0761
Echinococcus multilocularis thioredoxin glutathione reductase 0.004 0.2335 0.3101
Trypanosoma cruzi polo-like protein kinase, putative 0.0098 0.753 1
Trichomonas vaginalis CAMK family protein kinase 0.0098 0.753 1
Echinococcus granulosus phd:f box containing protein 0.0016 0.0238 0.0317
Brugia malayi glutathione reductase 0.0039 0.2288 0.2326
Brugia malayi Thioredoxin reductase 0.0039 0.2288 0.2326
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.4407 1
Schistosoma mansoni serine/threonine protein kinase 0.0098 0.753 0.753
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.002 0.0573 0.0349
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0098 0.753 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0573 0.0761
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0016 0.0238 0.0317
Schistosoma mansoni tar DNA-binding protein 0.0066 0.465 0.465
Mycobacterium tuberculosis Probable oxidoreductase 0.01 0.7665 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0573 0.0761
Echinococcus granulosus tar DNA binding protein 0.0066 0.465 0.6175
Brugia malayi jmjC domain containing protein 0.0016 0.0238 0.0242
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.4407 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.009 0.6774 0.8837
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.009 0.6774 0.8837
Plasmodium falciparum glutathione reductase 0.0039 0.2288 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0573 0.0761
Trypanosoma brucei unspecified product 0.002 0.0573 0.0761
Schistosoma mansoni jumonji domain containing protein 0.0061 0.4231 0.4231
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0098 0.753 1
Leishmania major hypothetical protein, conserved 0.0016 0.0238 0.0317
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.01 0.7665 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0014 0.0019 0.0025
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0573 0.0761
Echinococcus multilocularis lysine specific demethylase 6a 0.0016 0.0238 0.0317
Echinococcus granulosus dna polymerase eta 0.002 0.0573 0.0761
Echinococcus granulosus jumonji domain containing 1A 0.0016 0.0238 0.0317
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.002 0.0573 0.0761
Loa Loa (eye worm) RNA binding protein 0.0066 0.465 0.4596
Echinococcus granulosus dna polymerase kappa 0.002 0.0573 0.0761
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0573 0.0761
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0066 0.465 0.4596
Echinococcus multilocularis tar DNA binding protein 0.0066 0.465 0.6175
Giardia lamblia DINP protein human, muc B family 0.002 0.0573 0.0761
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.002 0.0573 0.0761
Toxoplasma gondii thioredoxin reductase 0.0039 0.2288 0.5192
Schistosoma mansoni kinase 0.005 0.323 0.323
Toxoplasma gondii histone lysine demethylase JMJC1/KDM5D/JARID1D 0.0016 0.0238 0.0541
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0573 0.0761
Mycobacterium tuberculosis Putative ferredoxin reductase 0.009 0.6774 0.8837
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0573 0.0761
Leishmania major DNA polymerase kappa, putative 0.002 0.0573 0.0761
Loa Loa (eye worm) TAR-binding protein 0.0066 0.465 0.4596
Trypanosoma cruzi trypanothione reductase, putative 0.0039 0.2288 0.3039
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0063 0.4407 0.5853
Brugia malayi jmjC domain containing protein 0.0016 0.0238 0.0242
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0573 0.0761
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0063 0.4407 0.575
Brugia malayi jmjC domain containing protein 0.0061 0.4231 0.4301
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0573 0.0761
Entamoeba histolytica serine/threonine protein kinase, putative 0.0098 0.753 1
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0016 0.0238 0.0317
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.4407 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0573 0.0761
Schistosoma mansoni jumonji domain containing protein 0.0016 0.0238 0.0238
Trichomonas vaginalis CAMK family protein kinase 0.0098 0.753 1
Trichomonas vaginalis CAMK family protein kinase 0.0098 0.753 1
Trypanosoma brucei unspecified product 0.0014 0.0019 0.0025
Schistosoma mansoni ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related 0.0016 0.0238 0.0238
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.01 0.7665 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0014 0 0.5
Trypanosoma brucei trypanothione reductase 0.0039 0.2288 0.3039
Plasmodium vivax glutathione reductase, putative 0.0039 0.2288 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.009 0.6774 0.8837
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0039 0.2288 0.2985
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0573 0.0761
Onchocerca volvulus Serine\/threonine kinase homolog 0.0098 0.753 0.5
Brugia malayi TAR-binding protein 0.0066 0.465 0.4727
Plasmodium falciparum thioredoxin reductase 0.0039 0.2288 1
Schistosoma mansoni phd/f-box containing protein 0.0016 0.0238 0.0238
Schistosoma mansoni jumonji/arid domain-containing protein 0.0061 0.4231 0.4231
Loa Loa (eye worm) jmjC domain-containing protein 0.0061 0.4231 0.4159
Echinococcus multilocularis jumonji domain containing 1A 0.0016 0.0238 0.0317
Mycobacterium ulcerans DNA polymerase IV 0.002 0.0573 0.13
Trichomonas vaginalis CAMK family protein kinase 0.0098 0.753 1
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0016 0.0238 0.0317
Schistosoma mansoni tar DNA-binding protein 0.0066 0.465 0.465
Trichomonas vaginalis CAMK family protein kinase 0.0049 0.3115 0.4137
Brugia malayi RNA recognition motif domain containing protein 0.0066 0.465 0.4727
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0063 0.4407 0.5853

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 24000 nM Binding affinity of the compound towards human Gonadotropin-releasing hormone receptor ChEMBL. 12419391
Ki (binding) = 24000 nM Binding affinity of the compound towards human Gonadotropin-releasing hormone receptor ChEMBL. 12419391

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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