Detailed information for compound 405907

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1310.88 | Formula: C64H84ClN13O15
  • H donors: 13 H acceptors: 15 LogP: 1.66 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 4
  • SMILES: CC(C[C@H]1NC(=O)C(Cc2ccc3c(c2)cccc3)NC(=O)C2CCC(=O)NCCCCC(NC1=O)C(=O)N1CCC[C@H]1C(=O)NCC(NC(=O)C[C@H](C(=O)N2)NC(=O)[C@@H]1CCCCNC(=O)[C@H](NC(=O)C(CCC(=O)N1)NC(=O)C)Cc1ccc(cc1)Cl)C(=O)O)C
  • InChi: 1S/C64H84ClN13O15/c1-35(2)29-46-59(87)73-45-14-7-8-26-66-52(80)24-22-44(58(86)76-48(60(88)74-46)32-38-16-19-39-11-4-5-12-40(39)30-38)72-61(89)49(33-54(82)71-50(64(92)93)34-68-62(90)51-15-10-28-78(51)63(45)91)77-56(84)42-13-6-9-27-67-55(83)47(31-37-17-20-41(65)21-18-37)75-57(85)43(69-36(3)79)23-25-53(81)70-42/h4-5,11-12,16-21,30,35,42-51H,6-10,13-15,22-29,31-34H2,1-3H3,(H,66,80)(H,67,83)(H,68,90)(H,69,79)(H,70,81)(H,71,82)(H,72,89)(H,73,87)(H,74,88)(H,75,85)(H,76,86)(H,77,84)(H,92,93)/t42-,43?,44?,45?,46+,47-,48?,49-,50?,51-/m1/s1
  • InChiKey: BBCJRCCNKFCRKB-OMVRXUMFSA-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
Schistosoma mansoni serine/threonine protein kinase 0.0058 0.0034 0.0034
Brugia malayi GnHR receptor homolog 0.0558 0.1531 1
Giardia lamblia Rrm3p helicase 0.3392 1 1
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0329 0.0844 0.0844
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0015 0.0015
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.3392 1 1
Onchocerca volvulus 0.0046 0 0.5
Entamoeba histolytica DNA repair and recombination protein, putative 0.3392 1 1
Echinococcus multilocularis mitogen activated protein kinase 0.0058 0.0034 0.0034
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0058 0.0034 0.0034
Plasmodium falciparum polyprenol reductase, putative 0.0046 0 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.3392 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0015 0.0015
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0058 0.0034 0.0402
Plasmodium vivax polyprenol reductase, putative 0.0046 0 0.5
Entamoeba histolytica steroid 5-alpha reductase, putative 0.0329 0.0844 0.0844
Leishmania major 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein 0.0329 0.0844 0.0813
Loa Loa (eye worm) cytochrome P450 family protein 0.0048 0.0004 0.0051
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0329 0.0844 0.0844
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.3392 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0015 0.0015
Trichomonas vaginalis CMGC family protein kinase 0.0058 0.0034 0.0034
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.3392 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0015 0.0015
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.3392 1 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0058 0.0034 0.0034
Brugia malayi 3-oxo-5-alpha-steroid 4-dehydrogenase 1 0.0329 0.0844 0.5511
Entamoeba histolytica hypothetical protein, conserved 0.3392 1 1
Echinococcus granulosus mitogen activated protein kinase 3 0.0058 0.0034 0.0034
Brugia malayi MAP kinase sur-1 0.0058 0.0034 0.0222
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0329 0.0844 0.0844
Trichomonas vaginalis CMGC family protein kinase 0.0058 0.0034 0.0034
Trypanosoma brucei protein kinase, putative 0.0058 0.0034 0.0034
Giardia lamblia Kinase, CMGC MAPK 0.0058 0.0034 0.0034
Echinococcus multilocularis geminin 0.019 0.0429 0.0429
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.3392 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0015 0.0015
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0015 0.0015
Trichomonas vaginalis CMGC family protein kinase 0.0058 0.0034 0.0034
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0329 0.0844 1
Schistosoma mansoni hypothetical protein 0.3392 1 1
Brugia malayi Cytochrome P450 family protein 0.0048 0.0004 0.0028
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.0015 0.0098
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.3392 1 1
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0329 0.0844 0.0844
Loa Loa (eye worm) hypothetical protein 0.0329 0.0844 1
Echinococcus granulosus geminin 0.019 0.0429 0.0429
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0058 0.0034 0.0034
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative 0.0329 0.0844 0.0844
Schistosoma mansoni hypothetical protein 0.019 0.0429 0.0429
Schistosoma mansoni hypothetical protein 0.019 0.0429 0.0429
Mycobacterium ulcerans hypothetical protein 0.0329 0.0844 0.5
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0058 0.0034 0.0034
Plasmodium falciparum 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0046 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0015 0.0015
Echinococcus granulosus mitogen activated protein kinase 0.0058 0.0034 0.0034
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0058 0.0034 0.0034
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.0015 0.0177
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.3392 1 1
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0329 0.0844 0.0844
Trichomonas vaginalis CMGC family protein kinase 0.0058 0.0034 0.0034
Plasmodium vivax 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0046 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.3392 1 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.0058 0.0034 0.0034
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0058 0.0034 0.0402

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Evaluated for number of rats ovulating in an in vivo anti-ovulatory assay at dose(500 microg); 4/5 ChEMBL. 10715148
Ki (binding) = 4.6 nM Competitive radioligand binding assay for rat Gonadotropin-releasing hormone receptor cells stably transfected in human HEK-293 ChEMBL. 10715148

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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