Detailed information for compound 1503260

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 298.426 | Formula: C18H26N4
  • H donors: 1 H acceptors: 2 LogP: 1.72 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCCCCN(C(c1ccccn1)C)Cc1ncccc1C
  • InChi: 1S/C18H26N4/c1-15-8-7-12-21-18(15)14-22(13-6-4-10-19)16(2)17-9-3-5-11-20-17/h3,5,7-9,11-12,16H,4,6,10,13-14,19H2,1-2H3
  • InChiKey: RBHWCOADLGGSPS-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens chemokine (C-X-C motif) receptor 4 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
Echinococcus multilocularis G-protein coupled receptor, putative chemokine (C-X-C motif) receptor 4 356 aa 332 aa 20.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0793 0 0.5
Treponema pallidum sodium- and chloride- dependent transporter 0.4669 1 0.5
Loa Loa (eye worm) norepinephrine transporter 0.4669 1 1
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0793 0 0.5
Toxoplasma gondii hypothetical protein 0.0793 0 0.5
Loa Loa (eye worm) serotonin transporter b 0.4669 1 1
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0793 0 0.5
Echinococcus multilocularis serotonin transporter 0.4669 1 1
Plasmodium vivax hypothetical protein, conserved 0.0793 0 0.5
Loa Loa (eye worm) hypothetical protein 0.4669 1 1
Onchocerca volvulus 0.4669 1 1
Loa Loa (eye worm) hypothetical protein 0.4669 1 1
Plasmodium falciparum amino acid transporter, putative 0.0793 0 0.5
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.4669 1 1
Plasmodium falciparum transporter, putative 0.0793 0 0.5
Echinococcus granulosus serotonin transporter 0.4669 1 1
Loa Loa (eye worm) hypothetical protein 0.4669 1 1
Loa Loa (eye worm) solute carrier family 6 member 4 0.4669 1 1
Plasmodium vivax amine transporter, putative 0.0793 0 0.5
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0793 0 0.5
Schistosoma mansoni sodium/chloride dependent transporter 0.4669 1 1
Toxoplasma gondii hypothetical protein 0.0793 0 0.5

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) = 45400 nM Cytotoxicity against human MT4 cells expressing CD4 and CXCR4 assessed as cell viability ChEMBL. 21295470
IC50 (functional) = 23 nM Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium signaling ChEMBL. 21295470

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.