Detailed information for compound 254841

Basic information

Technical information
  • TDR Targets ID: 254841
  • Name: (E)-3-(2-chloroquinolin-3-yl)-1-(2,4-difluoro phenyl)prop-2-en-1-one
  • MW: 329.728 | Formula: C18H10ClF2NO
  • H donors: 0 H acceptors: 2 LogP: 5.12 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(c(c1)F)C(=O)/C=C/c1cc2ccccc2nc1Cl
  • InChi: 1S/C18H10ClF2NO/c19-18-12(9-11-3-1-2-4-16(11)22-18)5-8-17(23)14-7-6-13(20)10-15(14)21/h1-10H/b8-5+
  • InChiKey: MDSKZTVHYFBPHM-VMPITWQZSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • (E)-3-(2-chloro-3-quinolyl)-1-(2,4-difluorophenyl)prop-2-en-1-one
  • (E)-3-(2-chloro-3-quinolyl)-1-(2,4-difluorophenyl)-2-propen-1-one

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
Loa Loa (eye worm) hypothetical protein 0.00633241 0.0265993 0.0265993
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0394 0.4475 1
Loa Loa (eye worm) hypothetical protein 0.00633241 0.0265993 0.0265993
Loa Loa (eye worm) hypothetical protein 0.0298 0.2275 0.0199
Loa Loa (eye worm) hypothetical protein 0.00633241 0.0265993 0.0265993
Loa Loa (eye worm) hypothetical protein 0.0394 0.4475 0.299
Mycobacterium leprae probable zinc metalloprotease 0.00769867 0.0502169 0.5
Toxoplasma gondii peptidase family M13 protein 0.00769867 0.0502169 0.5
Loa Loa (eye worm) hypothetical protein 0.0298 0.2275 0.0199
Echinococcus granulosus endothelin converting enzyme 1 0.00769867 0.0502169 0.5
Echinococcus granulosus endothelin converting enzyme 1 0.0394 0.4475 0.5
Loa Loa (eye worm) hypothetical protein 0.0298 0.2275 0.0199
Echinococcus multilocularis endothelin converting enzyme 1 0.00769867 0.0502169 0.5
Loa Loa (eye worm) hypothetical protein 0.00615993 0.0236176 0.0236176
Loa Loa (eye worm) hypothetical protein 0.00633241 0.0265993 0.0265993
Loa Loa (eye worm) hypothetical protein 0.00615993 0.0236176 0.0236176
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0635 1 1
Loa Loa (eye worm) hypothetical protein 0.00633241 0.0265993 0.0265993
Loa Loa (eye worm) hypothetical protein 0.00633241 0.0265993 0.0265993
Loa Loa (eye worm) hypothetical protein 0.00769867 0.0502169 0.0502169
Brugia malayi Angiotensin-converting enzyme family protein 0.0626427 1 1
Loa Loa (eye worm) peptidase family M13 containing protein 0.00615993 0.0236176 0.0236176
Onchocerca volvulus 0.00479367 0 0.5
Mycobacterium ulcerans zinc metalloprotease 0.00769867 0.0502169 0.5
Loa Loa (eye worm) hypothetical protein 0.00769867 0.0502169 0.0502169
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.00769867 0.0502169 0.5
Echinococcus multilocularis endothelin converting enzyme 1 0.0394 0.4475 0.5
Loa Loa (eye worm) hypothetical protein 0.00615993 0.0236176 0.0236176
Mycobacterium ulcerans zinc metalloprotease 0.0394 0.4475 0.5
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.00769867 0.0502169 0.5
Loa Loa (eye worm) peptidase family M13 containing protein 0.00615993 0.0236176 0.0236176
Loa Loa (eye worm) hypothetical protein 0.0298 0.2275 0.0199
Mycobacterium leprae probable zinc metalloprotease 0.0394 0.4475 0.5
Loa Loa (eye worm) hypothetical protein 0.0298 0.2275 0.0199
Toxoplasma gondii peptidase family M13 protein 0.0394 0.4475 0.5
Loa Loa (eye worm) hypothetical protein 0.0298 0.2275 0.0199
Loa Loa (eye worm) hypothetical protein 0.00769867 0.0502169 0.0502169
Loa Loa (eye worm) hypothetical protein 0.00615993 0.0236176 0.0236176
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0626427 1 1
Loa Loa (eye worm) hypothetical protein 0.0394 0.4475 0.299
Loa Loa (eye worm) hypothetical protein 0.0394 0.4475 0.299
Mycobacterium tuberculosis Possible exported protein 0.0519 0.7333 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.98 uM In vitro antimalarial activity against chloroquine-sensitive Plasmodium falciparum clone, CDC/Sierra Leone I (strain D6) ChEMBL. 8544179
IC50 (functional) = 0.98 uM In vitro antimalarial activity against chloroquine-sensitive Plasmodium falciparum clone, CDC/Sierra Leone I (strain D6) ChEMBL. 8544179
IC50 (functional) = 1 uM In vitro antimalarial activity against chloroquine-resistant Plasmodium falciparum clone, CDC/Indochina III (strain W2) ChEMBL. 8544179
IC50 (functional) = 1 uM In vitro antimalarial activity against chloroquine-resistant Plasmodium falciparum clone, CDC/Indochina III (strain W2) ChEMBL. 8544179
Resistance index (functional) = 1 Ratio of IC50 of W2 strain to D6 strain. ChEMBL. 8544179

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 8544179

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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