Detailed information for compound 1510900

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 524.653 | Formula: C32H36N4O3
  • H donors: 1 H acceptors: 2 LogP: 4.96 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cccc(c1)c1nc2ccc(cc2c(=O)n1CC(=O)NC(C)C)c1cccc(c1)CN1CCCCC1
  • InChi: 1S/C32H36N4O3/c1-22(2)33-30(37)21-36-31(26-11-8-12-27(18-26)39-3)34-29-14-13-25(19-28(29)32(36)38)24-10-7-9-23(17-24)20-35-15-5-4-6-16-35/h7-14,17-19,22H,4-6,15-16,20-21H2,1-3H3,(H,33,37)
  • InChiKey: FBNFOSFZHMHZQA-UHFFFAOYSA-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 1B 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
Echinococcus multilocularis sodium channel protein 0.0055 0.0677 0.0762
Loa Loa (eye worm) hypothetical protein 0.0146 0.7302 0.8211
Schistosoma mansoni voltage-gated potassium channel 0.0051 0.0335 0.0335
Echinococcus granulosus voltage gated potassium channel 0.0051 0.0335 0.0377
Echinococcus multilocularis serotonin transporter 0.0132 0.6291 0.7074
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0055 0.0677 0.0762
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0051 0.0335 0.0377
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0154 0.789 0.5
Loa Loa (eye worm) norepinephrine transporter 0.0132 0.6291 0.7074
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0167 0.8893 1
Loa Loa (eye worm) solute carrier family 6 member 4 0.0132 0.6291 0.7074
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0167 0.8893 1
Loa Loa (eye worm) serotonin transporter b 0.0132 0.6291 0.7074
Onchocerca volvulus 0.0132 0.6291 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0335 0.0377
Schistosoma mansoni voltage-gated potassium channel 0.0051 0.0335 0.0335
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0132 0.6291 0.7074
Echinococcus multilocularis voltage gated potassium channel 0.0051 0.0335 0.0377
Echinococcus granulosus sodium channel protein 0.0055 0.0677 0.0762
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0132 0.6291 0.6291
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0154 0.789 0.5
Schistosoma mansoni sodium/chloride dependent transporter 0.0132 0.6291 0.6291
Loa Loa (eye worm) hypothetical protein 0.0132 0.6291 0.7074
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0051 0.0335 0.0377
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0051 0.0335 0.0377
Loa Loa (eye worm) hypothetical protein 0.0132 0.6291 0.7074
Treponema pallidum sodium- and chloride- dependent transporter 0.0132 0.6291 0.5
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0055 0.0677 0.5
Echinococcus granulosus serotonin transporter 0.0132 0.6291 0.7074
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0167 0.8893 1
Loa Loa (eye worm) hypothetical protein 0.0132 0.6291 0.7074
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0167 0.8893 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2 nM Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells co-expressing VIP-luciferase by scintillation counting-based whole cell binding assay ChEMBL. 21596563

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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