Detailed information for compound 1743649

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1538.15 | Formula: C72H101ClN20O16
  • H donors: 18 H acceptors: 17 LogP: -0.66 Rotable bonds: 55
    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)CCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)C)CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccc2c(c1)cccc2)NC(=O)C)Cc1ccc(cc1)Cl)Cc1cccnc1
  • InChi: 1S/C72H101ClN20O16/c1-38(2)31-52(63(101)88-51(17-11-29-81-72(77)78)69(107)93-30-12-18-57(93)68(106)83-39(3)59(74)97)89-62(100)50(25-26-58(96)82-40(4)60(98)84-41(5)70(108)109)87-61(99)49(16-10-28-80-71(75)76)86-67(105)56(37-94)92-66(104)55(35-45-13-9-27-79-36-45)91-65(103)54(33-43-20-23-48(73)24-21-43)90-64(102)53(85-42(6)95)34-44-19-22-46-14-7-8-15-47(46)32-44/h7-9,13-15,19-24,27,32,36,38-41,49-57,94H,10-12,16-18,25-26,28-31,33-35,37H2,1-6H3,(H2,74,97)(H,82,96)(H,83,106)(H,84,98)(H,85,95)(H,86,105)(H,87,99)(H,88,101)(H,89,100)(H,90,102)(H,91,103)(H,92,104)(H,108,109)(H4,75,76,80)(H4,77,78,81)/t39-,40-,41-,49-,50-,51-,52-,53+,54-,55+,56-,57+/m0/s1
  • InChiKey: ZCCPRQYDJSLPJB-PQVVEDBMSA-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
Loa Loa (eye worm) hypothetical protein 0.011 0.027 0.0271
Echinococcus granulosus c src tyrosine kinase 0.0034 0.0026 0.0025
Brugia malayi GnHR receptor homolog 0.0558 0.1708 0.1769
Schistosoma mansoni serine/threonine protein kinase 0.012 0.0304 0.0304
Echinococcus multilocularis C2 calcium dependent membrane targeting 0.011 0.027 0.0269
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0096 0.0226 0.0226
Echinococcus multilocularis fatty acid binding protein FABP2 0.0181 0.0498 0.0497
Echinococcus multilocularis mitogen activated protein kinase 11 0.207 0.6551 0.655
Loa Loa (eye worm) TK protein kinase 0.0088 0.0201 0.0201
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.207 0.6551 1
Plasmodium falciparum protein kinase, putative 0.0028 0.0009 1
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0026 0.0003 0.0002
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase 0.0235 0.067 0.0673
Brugia malayi Phorbol esters/diacylglycerol binding domain 0.012 0.0304 0.0314
Echinococcus multilocularis activin receptor type 0.0028 0.0009 0.0008
Trypanosoma brucei protein kinase, putative 0.0028 0.0009 0.0009
Schistosoma mansoni tyrosine kinase 0.0026 0.0001 0.0001
Echinococcus multilocularis unc 13 (munc13) 0.011 0.027 0.0269
Plasmodium vivax calcium-dependent protein kinase, putative 0.0026 0.0003 0.5
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0096 0.0226 0.0226
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0026 0.0003 0.0002
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0096 0.0226 0.0226
Echinococcus granulosus dual specificity testis-specific protein kinase 0.0028 0.0009 0.0008
Brugia malayi Raf kinase 0.3037 0.9649 1
Loa Loa (eye worm) RhoGAP domain-containing protein 0.0118 0.0296 0.0297
Echinococcus granulosus mitogen activated protein kinase 14 0.207 0.6551 0.655
Echinococcus multilocularis raf serine:threonine protein kinase 0.3146 1 1
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0034 0.0026 0.0025
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0096 0.0226 0.0226
Schistosoma mansoni diacylglycerol kinase theta 0.011 0.027 0.027
Echinococcus multilocularis mitogen activated protein kinase 14 0.207 0.6551 0.655
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0096 0.0226 0.0226
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0096 0.0226 0.0226
Echinococcus multilocularis mitogen activated protein kinase 11 0.207 0.6551 0.655
Schistosoma mansoni protein kinase 0.0028 0.0009 0.0009
Loa Loa (eye worm) hypothetical protein 0.011 0.027 0.0271
Echinococcus multilocularis protein kinase c iota type 0.012 0.0304 0.0303
Brugia malayi Lipocalin / cytosolic fatty-acid binding protein family protein 0.2222 0.7038 0.7295
Echinococcus granulosus protein kinase c epsilon type 0.012 0.0304 0.0303
Echinococcus granulosus myotubularin protein 13 0.011 0.027 0.0269
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0118 0.0296 0.0296
Plasmodium vivax calcium-dependent protein kinase 3, putative 0.0026 0.0003 0.5
Echinococcus multilocularis fatty acid binding protein FABP2 0.0181 0.0498 0.0497
Entamoeba histolytica protein kinase domain containing protein 0.0028 0.0009 0.0314
Loa Loa (eye worm) variant SH3 domain-containing protein 0.011 0.027 0.0271
Leishmania major protein kinase, putative 0.0028 0.0009 0.0009
Echinococcus granulosus N chimaerin 0.0118 0.0296 0.0295
Schistosoma mansoni serine/threonine protein kinase 0.012 0.0304 0.0304
Loa Loa (eye worm) raf kinase 0.3129 0.9944 1
Echinococcus granulosus protein kinase c iota type 0.012 0.0304 0.0303
Schistosoma mansoni serine/threonine protein kinase 0.0235 0.067 0.067
Loa Loa (eye worm) RasGEF domain-containing protein 0.011 0.027 0.0271
Schistosoma mansoni tyrosine kinase 0.0096 0.0226 0.0226
Loa Loa (eye worm) hypothetical protein 0.011 0.027 0.0271
Brugia malayi SRC-1 0.0096 0.0226 0.0234
Schistosoma mansoni protein kinase 0.0026 0.0003 0.0003
Echinococcus granulosus fatty acid binding protein FABP2 0.0181 0.0498 0.0497
Echinococcus granulosus Serine/threonine-protein kinase Genghis Khan 0.012 0.0304 0.0303
Entamoeba histolytica hypothetical protein 0.011 0.027 1
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0026 0.0003 0.0002
Brugia malayi Calcium/calmodulin-dependent protein kinase type II alpha chain 0.0026 0.0003 0.0003
Brugia malayi diacylglycerol kinase 0.011 0.027 0.0279
Loa Loa (eye worm) SRC-1 0.0096 0.0226 0.0227
Trypanosoma brucei STE/STE11 serine/threonine-protein kinase, putative 0.0028 0.0009 0.0009
Echinococcus granulosus Rac GTPase activating protein 1 0.011 0.027 0.0269
Loa Loa (eye worm) Ras association domain family 1 isoform A 0.011 0.027 0.0271
Echinococcus granulosus tyrosine protein kinase Fyn 0.0096 0.0226 0.0226
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0096 0.0226 0.0226
Schistosoma mansoni rac gtpase activating protein 0.011 0.027 0.027
Schistosoma mansoni serine/threonine protein kinase 0.012 0.0304 0.0304
Loa Loa (eye worm) lipocalin/cytosolic fatty-acid binding protein family protein 0.2222 0.7038 0.7078
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0096 0.0226 0.0226
Schistosoma mansoni tyrosine kinase 0.0096 0.0226 0.0226
Echinococcus multilocularis tyrosine protein kinase Srms 0.0088 0.0201 0.02
Entamoeba histolytica protein kinase, putative 0.0026 0.0003 0.009
Brugia malayi Tyrosine-protein kinase abl-1 0.0034 0.0026 0.0026
Loa Loa (eye worm) hypothetical protein 0.011 0.027 0.0271
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0096 0.0226 0.0226
Brugia malayi Variant SH3 domain containing protein 0.0118 0.0296 0.0306
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0118 0.0296 0.0296
Echinococcus multilocularis N chimaerin 0.0118 0.0296 0.0295
Schistosoma mansoni vav2 0.0118 0.0296 0.0296
Brugia malayi Protein kinase c protein 2 0.012 0.0304 0.0314
Echinococcus granulosus activin receptor type 0.0028 0.0009 0.0008
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0034 0.0026 0.0026
Loa Loa (eye worm) TKL/RAF/RAF protein kinase 0.1785 0.5638 0.5669
Echinococcus granulosus protein kinase c eta type 0.011 0.027 0.0269
Echinococcus multilocularis serine:threonine protein kinase MRCK beta 0.012 0.0304 0.0303
Echinococcus multilocularis c Jun NH2 terminal kinase 0.0235 0.067 0.067
Schistosoma mansoni tyrosine kinase 0.0034 0.0026 0.0026
Schistosoma mansoni serine/threonine protein kinase 0.3146 1 1
Echinococcus multilocularis guanine nucleotide exchange factor VAV2 0.0118 0.0296 0.0295
Echinococcus granulosus tyrosine kinase 0.0088 0.0201 0.02
Echinococcus granulosus c-Jun N-terminal kinases 0.0235 0.067 0.067
Brugia malayi Stress-activated protein kinase jnk-1 0.0235 0.067 0.0694
Schistosoma mansoni serine/threonine protein kinase 0.012 0.0304 0.0304
Loa Loa (eye worm) AGC/PKC/IOTA protein kinase 0.012 0.0304 0.0305
Entamoeba histolytica diacylglycerol kinase, putative 0.011 0.027 1
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.012 0.0304 0.0305
Onchocerca volvulus 0.011 0.027 1
Brugia malayi Cam kinase protein 1 0.0026 0.0003 0.0003
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0088 0.0201 0.02
Echinococcus multilocularis Diacylglycerol kinase theta 0.011 0.027 0.0269
Toxoplasma gondii calcium dependent protein kinase CDPK8 0.0028 0.0009 0.0225
Echinococcus multilocularis c src tyrosine kinase 0.0034 0.0026 0.0025
Schistosoma mansoni protein kinase C 0.011 0.027 0.027
Loa Loa (eye worm) hypothetical protein 0.011 0.027 0.0271
Schistosoma mansoni protein kinase C mu 0.011 0.027 0.027
Brugia malayi P38 map kinase family protein 2 0.207 0.6551 0.6789
Echinococcus granulosus mitogen activated protein kinase 11 0.207 0.6551 0.655
Schistosoma mansoni diacylglycerol kinase theta 0.011 0.027 0.027
Brugia malayi protein kinase C3,putative 0.012 0.0304 0.0314
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0026 0.0003 0.0002
Entamoeba histolytica protein kinase, putative 0.008 0.0175 0.6482
Brugia malayi protein-tyrosine kinase 0.0088 0.0201 0.0208
Brugia malayi diacylglycerol kinase 0.011 0.027 0.0279
Schistosoma mansoni tyrosine kinase 0.0034 0.0026 0.0026
Schistosoma mansoni atypical protein kinase C 0.012 0.0304 0.0304
Loa Loa (eye worm) hypothetical protein 0.011 0.027 0.0271
Onchocerca volvulus 0.011 0.027 1
Brugia malayi Protein kinase domain containing protein 0.012 0.0304 0.0314
Echinococcus multilocularis Protein kinase C, brain isozyme 0.012 0.0304 0.0303
Brugia malayi C1-like domain containing protein 0.012 0.0304 0.0314
Echinococcus granulosus tyrosine protein kinase HCK 0.008 0.0175 0.0174
Onchocerca volvulus 0.011 0.027 1
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 1 0.0026 0.0003 0.0002
Schistosoma mansoni unc-13 (munc13) 0.011 0.027 0.027
Brugia malayi protein kinase C II. 0.012 0.0304 0.0314
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.207 0.6551 1
Echinococcus multilocularis tyrosine protein kinase Blk 0.0088 0.0201 0.02
Trichomonas vaginalis CAMK family protein kinase 0.0026 0.0003 0.5
Schistosoma mansoni fatty acid binding protein 0.0181 0.0498 0.0498
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0026 0.0003 0.0002
Echinococcus granulosus unc 13 munc13 0.011 0.027 0.0269
Loa Loa (eye worm) hypothetical protein 0.011 0.027 0.0271
Schistosoma mansoni serine/threonine protein kinase 0.012 0.0304 0.0304
Entamoeba histolytica protein kinase, putative 0.0026 0.0003 0.009
Echinococcus multilocularis dual specificity testis specific protein kinase 0.0028 0.0009 0.0008
Echinococcus granulosus tyrosine protein kinase Blk 0.0088 0.0201 0.02
Echinococcus granulosus tyrosine protein kinase Fyn 0.0096 0.0226 0.0226
Echinococcus multilocularis Rac GTPase activating protein 1 0.011 0.027 0.0269
Entamoeba histolytica diacylglycerol kinase, putative 0.011 0.027 1
Brugia malayi Ras association domain family 1 isoform A 0.011 0.027 0.0279
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0088 0.0201 0.02
Plasmodium vivax calcium-dependent protein kinase 4, putative 0.0026 0.0003 0.5
Schistosoma mansoni protein kinase 0.0026 0.0003 0.0003
Toxoplasma gondii diacylglycerol kinase, putative 0.011 0.027 1
Loa Loa (eye worm) TK protein kinase 0.008 0.0175 0.0175
Schistosoma mansoni protein kinase 0.0026 0.0003 0.0003
Echinococcus granulosus Diacylglycerol kinase theta 0.011 0.027 0.0269
Brugia malayi RhoGAP domain containing protein 0.0118 0.0296 0.0306
Loa Loa (eye worm) hypothetical protein 0.0026 0.0003 0.0002
Loa Loa (eye worm) CAMK/CAMK2 protein kinase 0.0026 0.0003 0.0002
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0071 0.0145 0.0144
Schistosoma mansoni hypothetical protein 0.011 0.027 0.027
Echinococcus granulosus Protein kinase C brain isozyme 0.012 0.0304 0.0303
Brugia malayi RhoGAP domain containing protein 0.011 0.027 0.0279
Echinococcus granulosus tyrosine protein kinase Fyn 0.0096 0.0226 0.0226
Brugia malayi RhoGEF domain containing protein 0.011 0.027 0.0279
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.207 0.6551 1
Schistosoma mansoni fatty acid binding protein 0.0181 0.0498 0.0498
Loa Loa (eye worm) hypothetical protein 0.011 0.027 0.0271
Echinococcus multilocularis mitogen activated protein kinase 14 0.207 0.6551 0.655
Loa Loa (eye worm) hypothetical protein 0.011 0.027 0.0271
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0026 0.0003 0.0002
Loa Loa (eye worm) hypothetical protein 0.011 0.027 0.0271
Schistosoma mansoni tyrosine kinase 0.0026 0.0001 0.0001
Echinococcus granulosus guanine nucleotide exchange factor VAV2 0.0118 0.0296 0.0295
Echinococcus multilocularis protein kinase c eta type 0.011 0.027 0.0269
Brugia malayi Pleckstrin Homology Domain 0.011 0.027 0.0279
Echinococcus granulosus tyrosine protein kinase Src64B 0.0096 0.0226 0.0226
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.207 0.6551 1
Loa Loa (eye worm) calcium/calmodulin-dependent protein kinase ID 0.0026 0.0003 0.0002
Schistosoma mansoni serine/threonine protein kinase 0.0026 0.0003 0.0003
Loa Loa (eye worm) CAMK/PKD protein kinase 0.012 0.0304 0.0305
Loa Loa (eye worm) hypothetical protein 0.011 0.027 0.0271
Schistosoma mansoni protein kinase 0.0028 0.0009 0.0009
Plasmodium vivax calcium-dependent protein kinase 1, putative 0.0026 0.0003 0.5
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0026 0.0003 0.0002
Echinococcus granulosus tyrosine protein kinase Lyn 0.0107 0.026 0.026
Echinococcus multilocularis tyrosine protein kinase Abl 0.0034 0.0026 0.0025
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0096 0.0226 0.0226
Echinococcus granulosus tyrosine protein kinase Src42A 0.0096 0.0226 0.0226
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.207 0.6551 0.6587
Schistosoma mansoni unc-13 (munc13) 0.011 0.027 0.027
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0096 0.0226 0.0226
Echinococcus granulosus C2 calcium dependent membrane targeting 0.011 0.027 0.0269
Schistosoma mansoni protein kinase C mu 0.012 0.0304 0.0304
Echinococcus multilocularis tyrosine protein kinase HCK 0.008 0.0175 0.0174
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0034 0.0026 0.0025
Echinococcus granulosus fatty acid binding protein FABP2 0.0181 0.0498 0.0497
Echinococcus multilocularis myotubularin protein 13 0.011 0.027 0.0269
Schistosoma mansoni protein kinase 0.0028 0.0009 0.0009
Echinococcus granulosus tyrosine protein kinase Src42A 0.0071 0.0145 0.0144
Loa Loa (eye worm) hypothetical protein 0.011 0.027 0.0271
Echinococcus multilocularis protein kinase c epsilon type 0.012 0.0304 0.0303

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) = 0.67 nM The binding affinity towards Gonadotropin-releasing hormone receptor ChEMBL. 1280300
Potency (functional) = 1 In vitro antagonistic potency relative to Ac-delta3Pro1-(D)Fpa2-(D)Trp3,6]GnRH ChEMBL. 1280300

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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