Detailed information for compound 1927363

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 366.887 | Formula: C21H23ClN4
  • H donors: 1 H acceptors: 1 LogP: 4.33 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(CCCN/C(=N\c1ccnc2c1ccc(c2)Cl)/c1ccccc1)C
  • InChi: 1S/C21H23ClN4/c1-26(2)14-6-12-24-21(16-7-4-3-5-8-16)25-19-11-13-23-20-15-17(22)9-10-18(19)20/h3-5,7-11,13,15H,6,12,14H2,1-2H3,(H,23,24,25)
  • InChiKey: FERYIIZRMDRIDG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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 enteropeptidase 0.0309849 0 0.5
Toxoplasma gondii PAN domain-containing protein 0.0328222 1 0.5
Echinococcus multilocularis Mastin 0.0309849 0 0.5
Echinococcus multilocularis glycoprotein Antigen 5 0.0309849 0 0.5
Toxoplasma gondii PAN domain-containing protein 0.0328222 1 0.5
Echinococcus granulosus enteropeptidase 0.0309849 0 0.5
Echinococcus granulosus Mastin 0.0309849 0 0.5
Echinococcus granulosus glycoprotein Antigen 5 0.0309849 0 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0309849 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) = 5130 ng/ml Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay ChEMBL. 25654185
IC50 (functional) = 9.2 nM Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 assessed as growth inhibition after 18 hrs by [3H]-hypoxanthine uptake assay ChEMBL. 25654185
Inhibition (binding) = 90.6 % Inhibition of human ERG expressed in CHL cells assessed as tail current at 10 uM after 7 mins by patch clamp assay relative to control ChEMBL. 25654185
Ratio IC50 (functional) = 4.3 Selectivity ratio of IC50 for chloroquine-resistant Plasmodium falciparum W2 to IC50 for chloroquine-resistant Plasmodium falciparum C235 ChEMBL. 25654185
Ratio IC50 (functional) = 50 Potency index, ratio of chloroquine IC50 to compound IC50 for chloroquine-resistant Plasmodium falciparum W2 ChEMBL. 25654185
T1/2 (ADMET) = 52 min Half life in mouse liver microsomes at 1 uM by LC/MS analysis ChEMBL. 25654185
T1/2 (ADMET) > 60 min Half life in human liver microsomes at 1 uM by LC/MS analysis ChEMBL. 25654185

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 25654185
Homo sapiens ChEMBL23 25654185

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.