Detailed information for compound 1558725

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 465.972 | Formula: C26H28ClN3O3
  • H donors: 0 H acceptors: 2 LogP: 4.5 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(/C=C/C(=O)C)ccc1OCCN1CCN(CC1)c1ccnc2c1ccc(c2)Cl
  • InChi: 1S/C26H28ClN3O3/c1-19(31)3-4-20-5-8-25(26(17-20)32-2)33-16-15-29-11-13-30(14-12-29)24-9-10-28-23-18-21(27)6-7-22(23)24/h3-10,17-18H,11-16H2,1-2H3/b4-3+
  • InChiKey: IBSOHBJPDRSWGS-ONEGZZNKSA-N  


Substructure search Similarity search

Network

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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 granulosus lamin dm0 0.0027 0.0581 0.0565
Echinococcus granulosus lamin 0.0027 0.0581 0.0565
Onchocerca volvulus 0.0036 0.1 0.0483
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.1 0.5
Trichomonas vaginalis esterase, putative 0.0036 0.1 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.1 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.1 0.1081
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0581 0.0628
Loa Loa (eye worm) hypothetical protein 0.0027 0.0581 0.0628
Brugia malayi beta-lactamase 0.0036 0.1 0.1081
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.1 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.1 0.1081
Brugia malayi beta-lactamase family protein 0.0036 0.1 0.1081
Schistosoma mansoni hypothetical protein 0.0171 0.719 0.7754
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0581 0.0628
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.1 0.1021
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.1 0.1081
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0911 0.0984
Loa Loa (eye worm) hypothetical protein 0.005 0.1642 0.1775
Echinococcus multilocularis musashi 0.0027 0.0581 0.0565
Toxoplasma gondii ABC1 family protein 0.0036 0.1 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.1 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0062 0.0067
Echinococcus multilocularis lamin dm0 0.0027 0.0581 0.0565
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.1 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.1 0.1081
Loa Loa (eye worm) hypothetical protein 0.0034 0.0911 0.0984
Brugia malayi intermediate filament protein 0.0027 0.0581 0.0628
Echinococcus multilocularis geminin 0.0171 0.719 0.7754
Schistosoma mansoni lamin 0.0027 0.0581 0.0565
Schistosoma mansoni hypothetical protein 0.0171 0.719 0.7754
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.1 0.5
Mycobacterium ulcerans lipase LipD 0.0036 0.1 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.1 0.5
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0215 0.9254 1
Schistosoma mansoni hypothetical protein 0.0034 0.0911 0.0924
Mycobacterium ulcerans beta-lactamase 0.0036 0.1 0.5
Leishmania major hypothetical protein, conserved 0.0036 0.1 0.5
Echinococcus granulosus geminin 0.0171 0.719 0.7754
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.1 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.1642 0.1775
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.1 0.1021
Schistosoma mansoni intermediate filament proteins 0.0027 0.0581 0.0565
Echinococcus multilocularis vesicular acetylcholine transporter 0.0215 0.9254 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.1 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0581 0.0628
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0062 0.0067
Schistosoma mansoni vesicular acetylcholine transporter 0.0215 0.9254 1
Mycobacterium ulcerans hypothetical protein 0.0036 0.1 0.5
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0215 0.9254 1
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.1 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.1 0.1081
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0062 0.0067
Loa Loa (eye worm) hypothetical protein 0.0016 0.0062 0.0067
Schistosoma mansoni lamin 0.0027 0.0581 0.0565
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.1 0.1021
Echinococcus granulosus intermediate filament protein 0.0027 0.0581 0.0565
Plasmodium vivax hypothetical protein, conserved 0.0036 0.1 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.1642 0.1775
Loa Loa (eye worm) beta-lactamase 0.0036 0.1 0.1081
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.1 0.1021
Loa Loa (eye worm) hypothetical protein 0.0036 0.1 0.1081
Loa Loa (eye worm) hypothetical protein 0.0036 0.1 0.1081
Brugia malayi beta-lactamase family protein 0.0036 0.1 0.1081
Echinococcus multilocularis lamin 0.0027 0.0581 0.0565
Onchocerca volvulus 0.0036 0.1 0.0483
Mycobacterium leprae Probable lipase LipE 0.0036 0.1 0.5
Onchocerca volvulus 0.0036 0.1 0.0483
Mycobacterium leprae conserved hypothetical protein 0.0036 0.1 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.1642 0.1775
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.1 0.1081
Echinococcus granulosus vesicular acetylcholine transporter 0.0215 0.9254 1
Brugia malayi vesicular acetylcholine transporter unc-17 0.0215 0.9254 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0558 0.0603

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.5 uM Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 by FACS-based assay ChEMBL. 21500839
IC50 (functional) = 1 uM Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum Dd2 by FACS-based assay ChEMBL. 21500839
IC50 (functional) = 1.2 uM Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D10 by FACS-based assay ChEMBL. 21500839
Inhibition (functional) Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D10 infected in erythrocytes assessed as inhibition of sorbitol-induced hemolysis after 15 mins ChEMBL. 21500839
T1/2 (ADMET) = 5.6 min Half life in mouse liver microsomes assessed as compound degradation at 1 uM by LC-MS analysis in presence of NADPH and UDPGA ChEMBL. 21500839

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 21500839

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

No literature references available for this target.

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