Detailed information for compound 407418

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1658.3 | Formula: C84H105ClN18O16
  • H donors: 16 H acceptors: 17 LogP: 4.77 Rotable bonds: 54
    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)CCCCNC(C)C)CC(C)C)Cc1ccc(cc1)NC(=O)N)Cc1ccc(cc1)NCC(=O)n1cc(C)c(=O)[nH]c1=O)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc2c(c1)cccc2)NC(=O)C)Cc1ccc(cc1)Cl)Cc1cccnc1
  • InChi: 1S/C84H105ClN18O16/c1-47(2)36-63(74(109)94-62(17-10-11-34-89-48(3)4)82(117)102-35-13-18-70(102)81(116)91-50(6)72(86)107)95-76(111)66(40-54-24-31-61(32-25-54)93-83(87)118)97-78(113)67(39-53-22-29-60(30-23-53)90-44-71(106)103-45-49(5)73(108)101-84(103)119)99-80(115)69(46-104)100-79(114)68(42-56-14-12-33-88-43-56)98-77(112)65(38-52-20-27-59(85)28-21-52)96-75(110)64(92-51(7)105)41-55-19-26-57-15-8-9-16-58(57)37-55/h8-9,12,14-16,19-33,37,43,45,47-48,50,62-70,89-90,104H,10-11,13,17-18,34-36,38-42,44,46H2,1-7H3,(H2,86,107)(H,91,116)(H,92,105)(H,94,109)(H,95,111)(H,96,110)(H,97,113)(H,98,112)(H,99,115)(H,100,114)(H3,87,93,118)(H,101,108,119)/t50-,62+,63+,64-,65-,66-,67+,68-,69+,70+/m1/s1
  • InChiKey: TYFPWZRTRPVWLC-OUPPYNCOSA-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
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0036 0.0018 0.0083
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.044 0.7607 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0036 0.0018 0.0083
Onchocerca volvulus 0.0126 0.1715 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0126 0.1715 0.2255
Schistosoma mansoni furin-1 (S08 family) 0.0064 0.0552 0.0726
Toxoplasma gondii microneme protein MIC17C 0.0039 0.0071 0.0087
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0066 0.059 0.0651
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0036 0.0018 0.0083
Toxoplasma gondii kringle domain-containing protein 0.0064 0.0554 0.0881
Onchocerca volvulus 0.0039 0.0071 0.0313
Loa Loa (eye worm) hypothetical protein 0.0039 0.0071 0.0093
Loa Loa (eye worm) PAN domain-containing protein 0.0039 0.0071 0.0093
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0036 0.0018 0.0083
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0066 0.059 0.0775
Toxoplasma gondii 1,3(4)-beta-glucanase 0.0039 0.0071 0.0087
Echinococcus multilocularis neuroendocrine convertase 2 0.0093 0.1089 0.1202
Toxoplasma gondii hypothetical protein 0.0039 0.0071 0.0087
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0148 0.2124 0.2775
Toxoplasma gondii hypothetical protein 0.0039 0.0071 0.0087
Loa Loa (eye worm) hypothetical protein 0.0039 0.0071 0.0093
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.044 0.7607 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0036 0.0018 0.0083
Schistosoma mansoni cathepsin F (C01 family) 0.0036 0.0018 0.0023
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0064 0.0554 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0036 0.0018 0.0083
Giardia lamblia Cathepsin B precursor 0.0148 0.2124 1
Toxoplasma gondii cathepsin B 0.0148 0.2124 0.3458
Toxoplasma gondii PAN domain-containing protein 0.0039 0.0071 0.0087
Brugia malayi calpain family protein 1 0.0063 0.0536 0.0519
Loa Loa (eye worm) hypothetical protein 0.0056 0.0401 0.0527
Loa Loa (eye worm) ctsf protein 0.0036 0.0018 0.0023
Loa Loa (eye worm) hypothetical protein 0.004 0.0086 0.0113
Toxoplasma gondii PAN/Apple domain-containing protein 0.0039 0.0071 0.0087
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.044 0.7607 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0036 0.0018 0.0083
Echinococcus granulosus cathepsin l1 0.0036 0.0018 0.002
Toxoplasma gondii microneme protein MIC4 0.0039 0.0071 0.0087
Brugia malayi PAN domain containing protein 0.0039 0.0071 0.0053
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0036 0.0018 0.0083
Echinococcus multilocularis calpain A 0.0066 0.059 0.0651
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0036 0.0018 0.0083
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0036 0.0018 0.0083
Onchocerca volvulus 0.0039 0.0071 0.0313
Giardia lamblia Cathepsin B precursor 0.0148 0.2124 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0071 0.0093
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.044 0.7607 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0018 0.0023
Onchocerca volvulus 0.0039 0.0071 0.0313
Loa Loa (eye worm) hypothetical protein 0.0148 0.2122 0.2789
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0036 0.0018 0.0083
Toxoplasma gondii microneme protein, putative 0.0039 0.0071 0.0087
Loa Loa (eye worm) calpain family protein 1 0.0047 0.0221 0.0291
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.044 0.7607 1
Brugia malayi Kringle domain containing protein 0.0064 0.0554 0.0537
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0036 0.0018 0.0083
Brugia malayi proprotein convertase 2 0.0093 0.1089 0.1074
Echinococcus granulosus furin 0.0148 0.2122 0.2342
Toxoplasma gondii PAN domain-containing protein 0.0039 0.0071 0.0087
Echinococcus multilocularis tissue type plasminogen activator 0.0064 0.0554 0.0612
Toxoplasma gondii microneme protein MIC17B 0.0039 0.0071 0.0087
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0063 0.0536 0.0704
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0036 0.0018 0.0083
Echinococcus granulosus calpain A 0.0066 0.059 0.0651
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0036 0.0018 0.0083
Loa Loa (eye worm) hypothetical protein 0.0058 0.0433 0.057
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.009 0.1032 0.1139
Onchocerca volvulus 0.004 0.0086 0.0404
Entamoeba histolytica cysteine proteinase, putative 0.0036 0.0018 0.5
Onchocerca volvulus 0.0039 0.0071 0.0313
Echinococcus multilocularis cathepsin b 0.044 0.7607 0.8396
Echinococcus multilocularis cathepsin L cysteine protease 0.0036 0.0018 0.002
Echinococcus granulosus cathepsin b 0.044 0.7607 0.8396
Loa Loa (eye worm) cysteine protease 0.0036 0.0018 0.0023
Onchocerca volvulus 0.0039 0.0071 0.0313
Loa Loa (eye worm) hypothetical protein 0.044 0.7607 1
Echinococcus granulosus tissue type plasminogen activator 0.0064 0.0554 0.0612
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0036 0.0018 0.0023
Trypanosoma brucei cysteine peptidase C (CPC) 0.0148 0.2124 1
Loa Loa (eye worm) hypothetical protein 0.0126 0.1715 0.2255
Schistosoma mansoni hypothetical protein 0.0064 0.0554 0.0729
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0036 0.0018 0.0083
Brugia malayi PAN domain containing protein 0.0039 0.0071 0.0053
Echinococcus multilocularis cathepsin b 0.044 0.7607 0.8396
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0036 0.0018 0.0083
Echinococcus multilocularis cysteine protease 0.0036 0.0018 0.002
Loa Loa (eye worm) hypothetical protein 0.0064 0.0554 0.0729
Brugia malayi calpain family protein 1 0.0063 0.0536 0.0519
Loa Loa (eye worm) hypothetical protein 0.0126 0.1715 0.2255
Loa Loa (eye worm) TK/ROR protein kinase 0.0064 0.0554 0.0729
Toxoplasma gondii PAN domain-containing protein 0.0039 0.0071 0.0087
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0126 0.1715 0.2255
Toxoplasma gondii PAN domain-containing protein 0.036 0.6108 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0071 0.0093
Onchocerca volvulus 0.0064 0.0554 0.3161
Brugia malayi PAN domain containing protein 0.0039 0.0071 0.0053
Echinococcus multilocularis cysteine protease 0.0036 0.0018 0.002
Brugia malayi Protein kinase domain containing protein 0.0064 0.0554 0.0537
Echinococcus granulosus neuroendocrine convertase 2 0.0093 0.1089 0.1202
Toxoplasma gondii microneme protein MIC17A 0.0039 0.0071 0.0087
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0066 0.059 0.0651
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0148 0.2122 0.2789
Brugia malayi PAN domain containing protein 0.0039 0.0071 0.0053
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0036 0.0018 0.0083
Entamoeba histolytica cysteine proteinase, putative 0.0036 0.0018 0.5
Onchocerca volvulus 0.0039 0.0071 0.0313
Entamoeba histolytica cysteine protease, putative 0.0036 0.0018 0.5
Loa Loa (eye worm) hypothetical protein 0.0063 0.0536 0.0704
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.009 0.1032 0.486
Loa Loa (eye worm) hypothetical protein 0.0039 0.0071 0.0093
Onchocerca volvulus 0.0039 0.0071 0.0313
Echinococcus granulosus cathepsin L cysteine proteinase 0.0036 0.0018 0.002
Echinococcus multilocularis cathepsin L cysteine protease 0.0036 0.0018 0.002
Loa Loa (eye worm) PAN domain-containing protein 0.0039 0.0071 0.0093
Loa Loa (eye worm) hypothetical protein 0.0047 0.0221 0.0291
Leishmania major hypothetical protein, conserved 0.0064 0.0554 0.2548
Loa Loa (eye worm) hypothetical protein 0.0039 0.0071 0.0093
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0066 0.059 0.0775
Onchocerca volvulus 0.0103 0.1271 0.7381
Brugia malayi neuroendocrine convertase 1 precursor 0.0093 0.1089 0.1074
Brugia malayi PAN domain containing protein 0.0039 0.0071 0.0053
Loa Loa (eye worm) calpain family protein 1 0.0063 0.0536 0.0704
Brugia malayi endoprotease bli-4 precursor 0.0148 0.2122 0.2108
Giardia lamblia Cathepsin B precursor 0.0148 0.2124 1
Brugia malayi PAN domain containing protein 0.0039 0.0071 0.0053
Brugia malayi PAN domain containing protein 0.0039 0.0071 0.0053
Toxoplasma gondii subtilisin SUB12 0.0045 0.0189 0.0282
Brugia malayi Trypsin family protein 0.0126 0.1715 0.1701
Loa Loa (eye worm) PAN domain-containing protein 0.0039 0.0071 0.0093
Loa Loa (eye worm) PAN domain-containing protein 0.0039 0.0071 0.0093
Plasmodium falciparum cysteine repeat modular protein 1 0.0064 0.0554 1
Onchocerca volvulus 0.0039 0.0071 0.0313
Loa Loa (eye worm) PAN domain-containing protein 0.0039 0.0071 0.0093
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0036 0.0018 0.0083
Brugia malayi celfurPC protein 0.0119 0.1584 0.1569
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0036 0.0018 0.0023
Echinococcus granulosus cathepsin l cysteine peptidase 0.0036 0.0018 0.002
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0148 0.2124 1
Schistosoma mansoni cathepsin F (C01 family) 0.0036 0.0018 0.0023
Trypanosoma cruzi hypothetical protein, conserved 0.0064 0.0554 0.0707
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.009 0.1032 0.486
Onchocerca volvulus 0.0039 0.0071 0.0313
Brugia malayi PAN domain containing protein 0.0039 0.0071 0.0053
Loa Loa (eye worm) cathepsin B 0.0148 0.2124 0.2792
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0036 0.0018 0.0083
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0036 0.0018 0.0083
Loa Loa (eye worm) hypothetical protein 0.0039 0.0071 0.0093
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0036 0.0018 0.0083
Echinococcus granulosus cathepsin b 0.044 0.7607 0.8396
Loa Loa (eye worm) fibroinase 0.0036 0.0018 0.0023
Brugia malayi cathepsin B-like cysteine proteinase 0.044 0.7607 0.7603
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0036 0.0018 0.002
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0036 0.0018 0.0083
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0036 0.0018 0.0083
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0148 0.2124 0.2792
Toxoplasma gondii PAN domain-containing protein 0.0039 0.0071 0.0087
Brugia malayi PAN domain containing protein 0.0039 0.0071 0.0053
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0036 0.0018 0.0083
Onchocerca volvulus 0.0039 0.0071 0.0313
Loa Loa (eye worm) endoprotease bli-4 0.0148 0.2122 0.2789
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.009 0.1032 0.1139
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0036 0.0018 0.002
Echinococcus multilocularis 0.0119 0.1584 0.1749
Brugia malayi PAN domain containing protein 0.0039 0.0071 0.0053
Toxoplasma gondii PAN domain-containing protein 0.036 0.6108 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0518 0.9061 1
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0148 0.2124 1
Echinococcus multilocularis calpain family protein 1, d 0.0047 0.0221 0.0244
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0036 0.0018 0.0083
Onchocerca volvulus 0.0039 0.0071 0.0313
Echinococcus granulosus tm gpcr rhodopsin 0.0518 0.9061 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = -8.6 In vitro inhibition of human gonadotropin-releasing hormone expressed in HEK-293 cells ChEMBL. 15911275
IC50 (binding) = 2.46 nM In vitro inhibition of human gonadotropin-releasing hormone expressed in HEK-293 cells ChEMBL. 15911275
IC50 (binding) = 2.46 nM In vitro inhibition of human gonadotropin-releasing hormone expressed in HEK-293 cells ChEMBL. 15911275
Log IC50 (binding) = 8.6 In vitro inhibition of human gonadotropin-releasing hormone expressed in HEK-293 cells ChEMBL. 15911275

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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