Detailed information for compound 377153

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1795.08 | Formula: C75H115N27O19S3
  • H donors: 25 H acceptors: 20 LogP: -8.38 Rotable bonds: 36
    Rule of 5 violations (Lipinski): 4
  • SMILES: CSCC[C@@H](C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H]2N(C(=O)[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](NC(=O)[C@@H](NC1=O)Cc1nc[nH]c1)Cc1ccccc1)CCCN=C(N)N)CCC2)[C@H](CC)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCN=C(N)N)Cc1ccc(cc1)O)N
  • InChi: 1S/C75H115N27O19S3/c1-4-39(2)59-71(120)98-52(35-103)67(116)100-54(69(118)95-49(29-41-18-20-43(104)21-19-41)64(113)92-45(60(77)109)14-8-23-85-73(78)79)37-124-123-36-53(99-61(110)44(76)22-27-122-3)68(117)96-50(30-42-32-84-38-90-42)65(114)94-48(28-40-12-6-5-7-13-40)62(111)89-33-56(105)88-34-57(106)91-47(16-10-25-87-75(82)83)72(121)102-26-11-17-55(102)70(119)97-51(31-58(107)108)66(115)93-46(63(112)101-59)15-9-24-86-74(80)81/h5-7,12-13,18-21,32,38-39,44-55,59,103-104H,4,8-11,14-17,22-31,33-37,76H2,1-3H3,(H2,77,109)(H,84,90)(H,88,105)(H,89,111)(H,91,106)(H,92,113)(H,93,115)(H,94,114)(H,95,118)(H,96,117)(H,97,119)(H,98,120)(H,99,110)(H,100,116)(H,101,112)(H,107,108)(H4,78,79,85)(H4,80,81,86)(H4,82,83,87)/t39-,44-,45-,46-,47+,48+,49-,50-,51+,52-,53-,54-,55-,59+/m0/s1
  • InChiKey: LTIAFVRYJYNUGX-YOKBCVBISA-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 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) RGC/RGC protein kinase Get druggable targets OG5_128523 All targets in OG5_128523
Schistosoma japonicum expressed protein 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
Schistosoma japonicum Atrial natriuretic peptide receptor A precursor, putative 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
Echinococcus multilocularis receptor type guanylyl cyclase 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
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
Onchocerca volvulus Atrial natriuretic peptide receptor 3 homolog Get druggable targets OG5_128523 All targets in OG5_128523
Echinococcus granulosus receptor type guanylyl cyclase 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
Echinococcus granulosus atrial natriuretic peptide receptor Get druggable targets OG5_128523 All targets in OG5_128523
Schistosoma mansoni 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
Echinococcus multilocularis receptor type guanylyl cyclase 0.0031 0.0262 0.0262
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0723 0.7726 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0723 0.7726 0.5
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0934 1 0.5
Brugia malayi Receptor family ligand binding region containing protein 0.0031 0.0262 0.0231
Chlamydia trachomatis dihydrofolate reductase 0.0934 1 0.5
Schistosoma mansoni dihydrofolate reductase 0.0934 1 1
Echinococcus granulosus receptor type guanylyl cyclase 0.0031 0.0262 0.0262
Loa Loa (eye worm) RGC/RGC protein kinase 0.0031 0.0262 0.0262
Loa Loa (eye worm) dihydrofolate reductase 0.0934 1 1
Onchocerca volvulus Atrial natriuretic peptide receptor 3 homolog 0.0031 0.0262 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0723 0.7726 0.5
Echinococcus granulosus atrial natriuretic peptide receptor 0.0027 0.0216 0.0216
Brugia malayi Dihydrofolate reductase 0.0934 1 1
Schistosoma mansoni protein kinase 0.0031 0.0262 0.0262
Loa Loa (eye worm) RGC/RGC protein kinase 0.001 0.0032 0.0032
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0723 0.7726 0.5
Echinococcus multilocularis atrial natriuretic peptide receptor 0.0027 0.0216 0.0216
Loa Loa (eye worm) RGC/RGC protein kinase 0.0031 0.0262 0.0262
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0934 1 1
Echinococcus granulosus dihydrofolate reductase 0.0934 1 1
Echinococcus multilocularis dihydrofolate reductase 0.0934 1 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0723 0.7726 0.5
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0934 1 0.5
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0723 0.7726 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 65.85 nM Production of c-GMP in CHO cells expressing natriuretic peptide receptor (NPR-A) in response to compound ChEMBL. 11965363
EC50 (functional) = 65.85 nM Production of c-GMP in CHO cells expressing natriuretic peptide receptor (NPR-A) in response to compound ChEMBL. 11965363
Ratio (functional) = 96.8 Relative biological activity i.e., the ratio of EC50 of compound to EC50 of miniANP(Mini atrial natriuretic peptide) was evaluated ChEMBL. 11965363

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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