Detailed information for compound 405653

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1092.28 | Formula: C46H77N17O12S
  • H donors: 16 H acceptors: 12 LogP: -6.24 Rotable bonds: 45
    Rule of 5 violations (Lipinski): 4
  • SMILES: CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N)[C@H](CC)C)CCCN=C(N)N)CC(=O)O)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CS)N)Cc1ccccc1)CCCN=C(N)N)C
  • InChi: 1S/C46H77N17O12S/c1-5-24(3)36(43(74)56-20-32(48)64)62-41(72)29(15-11-17-54-46(51)52)59-42(73)31(19-35(67)68)61-44(75)37(25(4)6-2)63-40(71)28(14-10-16-53-45(49)50)58-34(66)22-55-33(65)21-57-39(70)30(60-38(69)27(47)23-76)18-26-12-8-7-9-13-26/h7-9,12-13,24-25,27-31,36-37,76H,5-6,10-11,14-23,47H2,1-4H3,(H2,48,64)(H,55,65)(H,56,74)(H,57,70)(H,58,66)(H,59,73)(H,60,69)(H,61,75)(H,62,72)(H,63,71)(H,67,68)(H4,49,50,53)(H4,51,52,54)/t24-,25-,27-,28-,29-,30-,31-,36-,37-/m0/s1
  • InChiKey: ITBHBSGWWGRWKQ-HYROADNPSA-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 natriuretic peptide receptor 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus receptor type guanylyl cyclase Get druggable targets OG5_128523 All targets in OG5_128523
Schistosoma japonicum expressed protein Get druggable targets OG5_128523 All targets in OG5_128523
Loa Loa (eye worm) RGC/RGC protein kinase Get druggable targets OG5_128523 All targets in OG5_128523
Echinococcus multilocularis atrial natriuretic peptide receptor Get druggable targets OG5_128523 All targets in OG5_128523
Mycobacterium ulcerans adenylylate/guanylate cyclase Get druggable targets OG5_128523 All targets in OG5_128523
Schistosoma japonicum expressed protein Get druggable targets OG5_128523 All targets in OG5_128523
Echinococcus multilocularis receptor type guanylyl cyclase Get druggable targets OG5_128523 All targets in OG5_128523
Schistosoma japonicum IPR001828,Extracellular ligand-binding receptor,domain-containing Get druggable targets OG5_128523 All targets in OG5_128523
Onchocerca volvulus Atrial natriuretic peptide receptor 3 homolog Get druggable targets OG5_128523 All targets in OG5_128523
Brugia malayi Receptor family ligand binding region containing protein Get druggable targets OG5_128523 All targets in OG5_128523
Schistosoma mansoni protein kinase Get druggable targets OG5_128523 All targets in OG5_128523
Schistosoma japonicum Atrial natriuretic peptide receptor A precursor, putative Get druggable targets OG5_128523 All targets in OG5_128523
Echinococcus granulosus atrial natriuretic peptide receptor Get druggable targets OG5_128523 All targets in OG5_128523
Loa Loa (eye worm) RGC/RGC protein kinase Get druggable targets OG5_128523 All targets in OG5_128523
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
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.3811 1 1
Loa Loa (eye worm) RGC/RGC protein kinase 0.0031 0.0056 0.4428
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0058 0.0127 1
Trichomonas vaginalis conserved hypothetical protein 0.3811 1 1
Loa Loa (eye worm) DEAH box polypeptide 35 0.0037 0.0072 0.5658
Mycobacterium ulcerans adenylylate/guanylate cyclase 0.0024 0.0038 0.5
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0058 0.0127 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.3811 1 1
Giardia lamblia Rrm3p helicase 0.3811 1 1
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.3811 1 1
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.3811 1 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.3811 1 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0072 0.5658
Echinococcus granulosus mitogen activated protein kinase 0.0058 0.0127 0.0082
Brugia malayi Probable ATP-dependent helicase DHX35 0.0037 0.0072 0.5658
Entamoeba histolytica DNA repair and recombination protein, putative 0.3811 1 0.5
Brugia malayi MAP kinase sur-1 0.0058 0.0127 1
Echinococcus granulosus mitogen activated protein kinase 3 0.0058 0.0127 0.0082
Onchocerca volvulus Atrial natriuretic peptide receptor 3 homolog 0.0031 0.0056 1
Echinococcus granulosus receptor type guanylyl cyclase 0.0031 0.0056 0.0011
Entamoeba histolytica hypothetical protein, conserved 0.3811 1 0.5
Brugia malayi Cytochrome P450 family protein 0.0044 0.009 0.7139
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.3811 1 1
Brugia malayi Receptor family ligand binding region containing protein 0.0031 0.0056 0.4428
Loa Loa (eye worm) cytochrome P450 family protein 0.0044 0.009 0.7139
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.3811 1 1
Loa Loa (eye worm) RGC/RGC protein kinase 0.0031 0.0056 0.4428
Echinococcus multilocularis receptor type guanylyl cyclase 0.0031 0.0056 0.0011
Schistosoma mansoni serine/threonine protein kinase 0.0058 0.0127 0.0071
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.3811 1 1
Echinococcus multilocularis mitogen activated protein kinase 0.0058 0.0127 0.0082
Echinococcus multilocularis mitogen activated protein kinase 3 0.0058 0.0127 0.0082
Schistosoma mansoni hypothetical protein 0.3811 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.28 nM Inhibitory activity against non-guanylate cyclase receptor binding site in rabbit lung by using [125I]-ANP-(103-126) ChEMBL. 2564895
IC50 (binding) > 100 nM Inhibitory activity against guanylate cyclase coupled receptor binding site in rabbit lung by using [125I]-ANP-(103-126) ChEMBL. 2564895
IC50 (binding) > 100 nM Inhibitory activity against guanylate cyclase coupled receptor binding site in rabbit lung by using [125I]-ANP-(103-126) ChEMBL. 2564895
Ratio (binding) > 357 Ratio of IC50 of guanylate cyclase coupled receptor binding and non-guanylate cyclase coupled binding ChEMBL. 2564895
Relative affinity (binding) < 0.003 Relative affinity for guanylate cyclase coupled binding site in rabbit lung, by using [125I]-ANP-(103-126) as a standard (giving an arbitrary value of 1.0) ChEMBL. 2564895
Relative affinity (binding) = 0.5 Relative affinity for non-guanylate cyclase coupled binding site in rabbit lung, by using [125I]-ANP-(103-126) as a standard (giving an arbitrary value of 1.0) ChEMBL. 2564895

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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