Detailed information for compound 169762

Basic information

Technical information
  • TDR Targets ID: 169762
  • Name: 4-(2,4-dichloro-5-methoxyanilino)-7-[4-[[4-(2 -hydroxyethyl)piperazin-1-yl]methyl]phenyl]qu inoline-3-carbonitrile
  • MW: 562.49 | Formula: C30H29Cl2N5O2
  • H donors: 2 H acceptors: 3 LogP: 5.82 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCCN1CCN(CC1)Cc1ccc(cc1)c1ccc2c(c1)ncc(c2Nc1cc(OC)c(cc1Cl)Cl)C#N
  • InChi: 1S/C30H29Cl2N5O2/c1-39-29-16-28(25(31)15-26(29)32)35-30-23(17-33)18-34-27-14-22(6-7-24(27)30)21-4-2-20(3-5-21)19-37-10-8-36(9-11-37)12-13-38/h2-7,14-16,18,38H,8-13,19H2,1H3,(H,34,35)
  • InChiKey: ADOFRAKFUNLXFZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-(2,4-dichloro-5-methoxy-anilino)-7-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]quinoline-3-carbonitrile
  • 4-(2,4-dichloro-5-methoxyanilino)-7-[4-[[4-(2-hydroxyethyl)-1-piperazinyl]methyl]phenyl]-3-quinolinecarbonitrile
  • 4-[(2,4-dichloro-5-methoxy-phenyl)amino]-7-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]quinoline-3-carbonitrile
  • 4-(2,4-dichloro-5-methoxy-anilino)-7-[4-[[4-(2-hydroxyethyl)piperazino]methyl]phenyl]quinoline-3-carbonitrile
  • 4-[(2,4-dichloro-5-methoxyphenyl)amino]-7-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]quinoline-3-carbonitrile
  • 4-[(2,4-dichloro-5-methoxyphenyl)amino]-7-[4-[[4-(2-hydroxyethyl)-1-piperazinyl]methyl]phenyl]-3-quinolinecarbonitrile
  • 4-Anilino-7-phenyl-3-quinolinecarbonitrile 15n

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SRC proto-oncogene, non-receptor tyrosine kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase Lyn Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Loa Loa (eye worm) SRC-1 Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Src64B Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase Src42A Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Src42A Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Blk Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Srms Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine kinase Get druggable targets OG5_127750 All targets in OG5_127750
Loa Loa (eye worm) TK protein kinase Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK Get druggable targets OG5_127750 All targets in OG5_127750
Brugia malayi SRC-1 Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum Proto-oncogene tyrosine-protein kinase FGR, putative Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Fgr Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase Src64B Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum Proto-oncogene tyrosine-protein kinase FYN, putative Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase HCK Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum ko:K08892 fyn-related kinase, putative Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum Proto-oncogene tyrosine-protein kinase FYN, putative Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase Src42A Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Loa Loa (eye worm) TK protein kinase Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase Blk Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase HCK Get druggable targets OG5_127750 All targets in OG5_127750
Brugia malayi protein-tyrosine kinase Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum Proto-oncogene tyrosine-protein kinase Yrk, putative Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum ko:K05703 proto-oncogene tyrosine-protein kinase Fyn, putative Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Src42A Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase Get druggable targets OG5_127750 All targets in OG5_127750
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
Mycobacterium tuberculosis Conserved hypothetical protein 0.0183 1 0.5
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0045 0.2043 0.2043
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0045 0.2043 0.2043
Echinococcus granulosus tyrosine protein kinase Lyn 0.0045 0.2043 0.2043
Loa Loa (eye worm) TK protein kinase 0.0041 0.1786 0.5063
Mycobacterium ulcerans hypothetical protein 0.0183 1 0.5
Echinococcus multilocularis tyrosine protein kinase Src42A 0.004 0.1712 0.1712
Echinococcus granulosus tyrosine kinase 0.0041 0.1786 0.1786
Echinococcus granulosus tyrosine protein kinase Src42A 0.0045 0.2043 0.2043
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0041 0.1786 0.1786
Echinococcus granulosus tyrosine protein kinase Fyn 0.0045 0.2043 0.2043
Echinococcus granulosus tyrosine protein kinase Src42A 0.004 0.1712 0.1712
Echinococcus multilocularis tyrosine protein kinase Blk 0.0041 0.1786 0.1786
Echinococcus multilocularis tyrosine protein kinase HCK 0.0036 0.1522 0.1522
Brugia malayi protein-tyrosine kinase 0.0041 0.1786 0.1786
Mycobacterium tuberculosis Conserved hypothetical protein 0.0183 1 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0045 0.2043 0.2043
Echinococcus granulosus tyrosine protein kinase Src64B 0.0045 0.2043 0.2043
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0045 0.2043 0.2043
Mycobacterium tuberculosis Hypothetical protein 0.0183 1 0.5
Brugia malayi SRC-1 0.0045 0.2043 0.2043
Onchocerca volvulus 0.0183 1 0.5
Schistosoma mansoni tyrosine kinase 0.0045 0.2043 0.2043
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0045 0.2043 0.2043
Mycobacterium tuberculosis Conserved protein 0.0183 1 0.5
Trichomonas vaginalis peptide N-glycanase, putative 0.0183 1 0.5
Echinococcus granulosus tyrosine protein kinase Fyn 0.0045 0.2043 0.2043
Mycobacterium leprae Conserved hypothetical protein 0.0183 1 0.5
Echinococcus multilocularis tyrosine protein kinase Srms 0.0041 0.1786 0.1786
Mycobacterium ulcerans transglutaminase family protein 0.0183 1 0.5
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0045 0.2043 0.2043
Echinococcus granulosus tyrosine protein kinase Fyn 0.0045 0.2043 0.2043
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0045 0.2043 0.2043
Mycobacterium leprae Conserved hypothetical protein 0.0183 1 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0045 0.2043 0.2043
Mycobacterium tuberculosis Long conserved protein 0.0183 1 0.5
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0041 0.1786 0.1786
Schistosoma mansoni tyrosine kinase 0.0045 0.2043 0.2043
Mycobacterium ulcerans putative transglutaminase-like protein 0.0183 1 0.5
Echinococcus granulosus Transglutaminase 0.0183 1 1
Echinococcus granulosus tyrosine protein kinase HCK 0.0036 0.1522 0.1522
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0045 0.2043 0.2043
Giardia lamblia Transglutaminase/protease, putative 0.0183 1 0.5
Mycobacterium ulcerans hypothetical protein 0.0183 1 0.5
Loa Loa (eye worm) SRC-1 0.0045 0.2043 1
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0045 0.2043 0.2043
Giardia lamblia Hypothetical protein 0.0183 1 0.5
Echinococcus granulosus tyrosine protein kinase Blk 0.0041 0.1786 0.1786
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0045 0.2043 0.2043
Echinococcus multilocularis Transglutaminase 0.0183 1 1
Entamoeba histolytica protein kinase, putative 0.0036 0.1522 0.5
Schistosoma mansoni hypothetical protein 0.0183 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.7 nM Inhibitory concentration against Src protein tryrosine kinase ChEMBL. 12270190
IC50 (binding) = 4.7 nM Inhibitory concentration against Src protein tryrosine kinase ChEMBL. 12270190
IC50 (functional) = 71 nM Inhibitory concentration required for the Src dependent cell proliferation using Src-transformed fibroblasts ChEMBL. 12270190

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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