Detailed information for compound 220372

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 744.876 | Formula: C40H52N6O8
  • H donors: 4 H acceptors: 8 LogP: 3.26 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC[C@@H]([C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@@H]2N(C1=O)CCCC2)CC(=O)O)C)Cc1ccccc1)C
  • InChi: 1S/C40H52N6O8/c1-4-25(2)34-40(54)46-20-12-11-18-30(46)37(51)42-29(24-33(47)48)38(52)44(3)32(23-27-16-9-6-10-17-27)39(53)45-21-13-19-31(45)36(50)41-28(35(49)43-34)22-26-14-7-5-8-15-26/h5-10,14-17,25,28-32,34H,4,11-13,18-24H2,1-3H3,(H,41,50)(H,42,51)(H,43,49)(H,47,48)/t25-,28+,29-,30+,31-,32+,34-/m0/s1
  • InChiKey: RWACFKPPGCUVNX-WZWKYWKBSA-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
Rattus norvegicus Oxytocin receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Oxytocin receptor   388 aa 327 aa 19.3 %
Echinococcus multilocularis neuropeptide receptor Oxytocin receptor   388 aa 324 aa 21.6 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Oxytocin receptor   388 aa 323 aa 21.7 %
Echinococcus granulosus orexin receptor type 2 Oxytocin receptor   388 aa 338 aa 24.3 %
Echinococcus granulosus neuropeptide receptor Oxytocin receptor   388 aa 324 aa 21.9 %
Onchocerca volvulus Oxytocin receptor   388 aa 327 aa 23.9 %
Onchocerca volvulus Phospholipase d-related homolog Oxytocin receptor   388 aa 330 aa 20.0 %
Echinococcus multilocularis allatostatin A receptor Oxytocin receptor   388 aa 311 aa 21.9 %
Echinococcus granulosus allatostatin A receptor Oxytocin receptor   388 aa 313 aa 23.6 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Oxytocin receptor   388 aa 346 aa 24.0 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Oxytocin receptor   388 aa 349 aa 22.9 %
Echinococcus multilocularis orexin receptor type 2 Oxytocin receptor   388 aa 332 aa 23.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major solanesyl-diphosphate synthase, putative 0.1156 0.2303 0.2199
Echinococcus multilocularis decaprenyl diphosphate synthase subunit 1 0.1156 0.2303 0.2303
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.4466 1 1
Echinococcus granulosus farnesyl pyrophosphate synthase 0.4466 1 1
Trypanosoma brucei farnesyl pyrophosphate synthase 0.4466 1 1
Schistosoma mansoni trans-prenyltransferase 0.1156 0.2303 0.2303
Schistosoma mansoni glutathione synthetase 0.1156 0.2303 0.2303
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.4466 1 1
Mycobacterium tuberculosis Possible polyprenyl synthetase IdsB (polyprenyl transferase) (polyprenyl diphosphate synthase) 0.1217 0.2445 0.0184
Echinococcus granulosus geranylgeranyl pyrophosphate synthase 0.1215 0.2441 0.2441
Trypanosoma cruzi solanesyl-diphosphate synthase, putative 0.1156 0.2303 0.2199
Trypanosoma cruzi solanesyl-diphosphate synthase, putative 0.1156 0.2303 0.2199
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 0.4466 1 1
Schistosoma mansoni farnesyl pyrophosphate synthase 0.4466 1 1
Mycobacterium leprae PROBABLE POLYPRENYL-DIPHOSPHATE SYNTHASE GRCC1 (POLYPRENYL PYROPHOSPHATE SYNTHETASE) 0.1156 0.2303 0.5
Leishmania major polyprenyl synthase, putative 0.1215 0.2441 0.2338
Schistosoma mansoni geranylgeranyl pyrophosphate synthase 0.1215 0.2441 0.2441
Entamoeba histolytica geranylgeranyl pyrophosphate synthase, putative 0.1156 0.2303 0.5
Trypanosoma cruzi polyprenyl synthase, putative 0.1215 0.2441 0.2338
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.4466 1 1
Mycobacterium tuberculosis Probable multifunctional geranylgeranyl pyrophosphate synthetase IdsA1 (GGPP synthetase) (ggppsase) (geranylgeranyl diphosphate 0.1217 0.2445 0.0184
Loa Loa (eye worm) geranylgeranyl pyrophosphate synthetase 0.1215 0.2441 0.0179
Echinococcus granulosus decaprenyl diphosphate synthase subunit 1 0.1156 0.2303 0.2303
Echinococcus multilocularis farnesyl pyrophosphate synthase 0.4466 1 1
Brugia malayi geranylgeranyl pyrophosphate synthetase 0.1215 0.2441 0.0179
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.1217 0.2445 1
Echinococcus multilocularis prenyl (decaprenyl) diphosphate synthase 0.1156 0.2303 0.2303
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.4466 1 0.5
Echinococcus multilocularis geranylgeranyl pyrophosphate synthase 0.1215 0.2441 0.2441
Entamoeba histolytica geranylgeranyl pyrophosphate synthetase, putative 0.1156 0.2303 0.5
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.4466 1 0.5
Entamoeba histolytica bifunctional short chain isoprenyl diphosphate synthase, putative 0.1156 0.2303 0.5
Echinococcus granulosus prenyl decaprenyl diphosphate synthase 0.1156 0.2303 0.2303
Treponema pallidum octaprenyl-diphosphate synthase 0.1215 0.2441 0.5
Mycobacterium ulcerans polyprenyl synthetase IdsB 0.1217 0.2445 0.0184
Trypanosoma cruzi solanesyl-diphosphate synthase 0.1156 0.2303 0.2199
Trypanosoma brucei solanesyl-diphosphate synthase, putative 0.1156 0.2303 0.2199
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.4466 1 0.5
Leishmania major farnesyl pyrophosphate synthase 0.4466 1 1
Trypanosoma cruzi polyprenyl synthase, putative 0.1215 0.2441 0.2338
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.4466 1 1
Loa Loa (eye worm) polyprenyl synthetase 0.4466 1 1
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.4466 1 1
Plasmodium vivax geranylgeranyl pyrophosphate synthase 0.4466 1 1
Giardia lamblia Farnesyl diphosphate synthase 0.4466 1 0.5
Trypanosoma cruzi farnesyl pyrophosphate synthase 0.4466 1 1
Chlamydia trachomatis geranylgeranyl pyrophosphate synthase 0.1217 0.2445 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1500 nM Concentration required to displace 50% of [3H]-oxytocin from rat uterine receptor. ChEMBL. 1331448
IC50 (binding) = 1500 nM Concentration required to displace 50% of [3H]-oxytocin from rat uterine receptor. ChEMBL. 1331448
Inhibition (binding) = 0 % Displacement of [3H]-arginine vasopressin from rat liver (AVP-V1a site) at 10 uM ChEMBL. 1331448
Inhibition (binding) = 0 % Displacement of [3H]-arginine vasopressin from rat liver (AVP-V1a site) at 10 uM ChEMBL. 1331448
Inhibition (binding) = 12 % Displacement of [3H]-arginine vasopressin from rat kidney medullary (AVP-V2 site) at 10 uM ChEMBL. 1331448
Inhibition (binding) = 12 % Displacement of [3H]-arginine vasopressin from rat kidney medullary (AVP-V2 site) at 10 uM ChEMBL. 1331448

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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