Detailed information for compound 436161

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 717.776 | Formula: C39H42F3N5O5
  • H donors: 1 H acceptors: 4 LogP: 5.45 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCN1CCN(CC1)C(=O)C(N1C(=O)[C@H]([C@H]1/C=C/c1ccccc1)N1C(=O)OC[C@@H]1c1ccccc1)C(=O)NCc1cccc(c1)C(F)(F)F
  • InChi: 1S/C39H42F3N5O5/c1-2-3-19-44-20-22-45(23-21-44)36(49)34(35(48)43-25-28-13-10-16-30(24-28)39(40,41)42)46-31(18-17-27-11-6-4-7-12-27)33(37(46)50)47-32(26-52-38(47)51)29-14-8-5-9-15-29/h4-18,24,31-34H,2-3,19-23,25-26H2,1H3,(H,43,48)/b18-17+/t31-,32-,33+,34?/m1/s1
  • InChiKey: NYLWZZQAUICEQU-ILMIZGSGSA-N  

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 arginine vasopressin receptor 1A 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0096 0.5476 0.4773
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0096 0.5476 0.4687
Echinococcus multilocularis cyclin dependent kinase 0.0096 0.5476 0.4687
Echinococcus granulosus traf and tnf receptor associated protein 0.0172 1 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0096 0.5476 0.4773
Echinococcus multilocularis SWI:SNF matrix associated 0.0081 0.4609 0.3669
Trichomonas vaginalis CMGC family protein kinase 0.0096 0.5476 1
Toxoplasma gondii ran binding protein 0.0029 0.1484 0.153
Echinococcus granulosus cyclin dependent kinase 0.0096 0.5476 0.4687
Trypanosoma cruzi cdc2-related kinase 1 0.0096 0.5476 1
Echinococcus multilocularis traf and tnf receptor associated protein 0.0172 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0096 0.5476 1
Echinococcus multilocularis cyclin dependent kinase 1 0.0096 0.5476 0.4687
Entamoeba histolytica cell division protein kinase 2, putative 0.0096 0.5476 0.5
Loa Loa (eye worm) endonuclease/Exonuclease/phosphatase 0.0169 0.9846 1
Schistosoma mansoni hypothetical protein 0.0081 0.4609 0.7828
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0081 0.4609 0.3736
Schistosoma mansoni serine/threonine protein kinase 0.0096 0.5476 1
Giardia lamblia Kinase, CMGC CDK 0.0096 0.5476 0.5
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0081 0.4609 0.7828
Brugia malayi SWIB/MDM2 domain containing protein 0.0081 0.4609 0.3669
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0081 0.4609 0.3669
Brugia malayi brahma associated protein 60 kDa 0.0081 0.4609 0.3669
Entamoeba histolytica cell division protein kinase 2, putative 0.0096 0.5476 0.5
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0096 0.5476 1
Chlamydia trachomatis SWIB complex protein 0.0081 0.4609 0.5
Echinococcus granulosus SWI:SNF matrix associated 0.0081 0.4609 0.3669
Toxoplasma gondii Zn-finger in Ran binding protein and others domain-containing protein 0.0029 0.1484 0.153
Echinococcus multilocularis SWI:SNF matrix associated 0.0081 0.4609 0.3669
Echinococcus multilocularis SWI:SNF matrix associated 0.0081 0.4609 0.3669
Plasmodium falciparum protein kinase 5 0.0096 0.5476 1
Trichomonas vaginalis CMGC family protein kinase 0.0096 0.5476 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0096 0.5476 0.4773
Brugia malayi Protein kinase domain containing protein 0.0096 0.5476 0.4687
Brugia malayi brahma associated protein 60 kDa 0.0081 0.4609 0.3669
Plasmodium vivax protein kinase Crk2 0.0096 0.5476 1
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0081 0.4609 0.3669
Trypanosoma brucei cdc2-related kinase 3 0.0096 0.5476 1
Trypanosoma cruzi cdc2-related kinase 3 0.0096 0.5476 1
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0081 0.4609 0.4751
Echinococcus granulosus cyclin dependent kinase 5 0.0096 0.5476 0.4687
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0096 0.5476 0.5645
Trypanosoma brucei cdc2-related kinase 1 0.0096 0.5476 1
Onchocerca volvulus 0.0081 0.4609 1
Chlamydia trachomatis DNA topoisomerase I 0.0081 0.4609 0.5
Giardia lamblia Kinase, CMGC CDK 0.0096 0.5476 0.5
Toxoplasma gondii endonuclease/exonuclease/phosphatase family protein 0.0167 0.9701 1
Echinococcus multilocularis cyclin dependent kinase 5 0.0096 0.5476 0.4687
Schistosoma mansoni hypothetical protein 0.0081 0.4609 0.7828
Trypanosoma cruzi cdc2-related kinase 1 0.0096 0.5476 1
Loa Loa (eye worm) brahma associated protein 0.0081 0.4609 0.3736
Trypanosoma cruzi cdc2-related kinase 3 0.0096 0.5476 1
Schistosoma mansoni serine/threonine protein kinase 0.0096 0.5476 1
Loa Loa (eye worm) hypothetical protein 0.0095 0.5415 0.47
Echinococcus multilocularis cyclin dependent kinase 1 0.0096 0.5476 0.4687
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0096 0.5476 1
Schistosoma mansoni hypothetical protein 0.0081 0.4609 0.7828
Brugia malayi cell division control protein 2 homolog 0.0096 0.5476 0.4687
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0081 0.4609 0.7828
Echinococcus granulosus cyclin dependent kinase 1 0.0096 0.5476 0.4687
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0081 0.4609 0.4751
Schistosoma mansoni brg-1 associated factor 0.0081 0.4609 0.7828

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 6.5 nM Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells ChEMBL. 17234419
Ki (binding) = 6.5 nM Binding affinity for human cloned vasopressin V1a receptor expressed in CHO cells ChEMBL. 17234419

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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