Detailed information for compound 414571

Basic information

Technical information
  • TDR Targets ID: 414571
  • Name: 3-[[2-(benzimidazol-1-yl)-6-(2-diethylaminoet hylamino)pyrimidin-4-yl]amino]-4-methylphenol
  • MW: 431.533 | Formula: C24H29N7O
  • H donors: 3 H acceptors: 4 LogP: 4.68 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(CCNc1cc(Nc2cc(O)ccc2C)nc(n1)n1cnc2c1cccc2)CC
  • InChi: 1S/C24H29N7O/c1-4-30(5-2)13-12-25-22-15-23(27-20-14-18(32)11-10-17(20)3)29-24(28-22)31-16-26-19-8-6-7-9-21(19)31/h6-11,14-16,32H,4-5,12-13H2,1-3H3,(H2,25,27,28,29)
  • InChiKey: OAILDJYOGMMAOQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[[2-(benzimidazol-1-yl)-6-(2-diethylaminoethylamino)pyrimidin-4-yl]amino]-4-methyl-phenol
  • 3-[[2-(1-benzimidazolyl)-6-(2-diethylaminoethylamino)-4-pyrimidinyl]amino]-4-methylphenol
  • 3-{[2-(1H-BENZIMIDAZOL-1-YL)-6-{[2-(DIETHYLAMINO)ETHYL]AMINO}PYRIMIDIN-4-YL]AMINO}-4-METHYLPHENOL
  • 1BM

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SRC proto-oncogene, non-receptor tyrosine kinase Starlite/ChEMBL References
Homo sapiens LCK proto-oncogene, Src family tyrosine kinase Starlite/ChEMBL References
Homo sapiens HCK proto-oncogene, Src family 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
Schistosoma japonicum ko:K05703 proto-oncogene tyrosine-protein kinase Fyn, putative 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
Entamoeba histolytica protein kinase, putative 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 granulosus tyrosine protein kinase Src42A 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
Loa Loa (eye worm) TK protein kinase 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 multilocularis tyrosine protein kinase Src42A 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 granulosus tyrosine protein kinase Lyn 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
Echinococcus multilocularis tyrosine protein kinase Fyn 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 tyrosine kinase|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 granulosus tyrosine protein kinase HCK 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 FYN, putative Get druggable targets OG5_127750 All targets in OG5_127750
Brugia malayi SRC-1 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 multilocularis tyrosine protein kinase HCK 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 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 multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 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 granulosus tyrosine protein kinase Fyn 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
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma mansoni tyrosine kinase 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 Src42A 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
Loa Loa (eye worm) TK protein kinase 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
Schistosoma japonicum Proto-oncogene tyrosine-protein kinase FYN, putative 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
Echinococcus multilocularis tyrosine protein kinase Fgr 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
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
Schistosoma mansoni amiloride-sensitive sodium channel-related 0.018 1 1
Loa Loa (eye worm) TK protein kinase 0.0053 0.1679 0.1679
Entamoeba histolytica protein kinase, putative 0.0039 0.079 0.5
Brugia malayi Amiloride-sensitive sodium channel family protein 0.018 1 1
Echinococcus granulosus amiloride sensitive cation channel 4 A 0.018 1 1
Echinococcus granulosus tyrosine protein kinase Src64B 0.0066 0.2546 0.2546
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0066 0.2546 0.2546
Loa Loa (eye worm) amiloride-sensitive sodium channel 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Echinococcus granulosus amiloride sensitive cation channel 4 A 0.018 1 1
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0066 0.2546 0.2546
Echinococcus multilocularis amiloride sensitive cation channel 4 A 0.018 1 1
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0053 0.1679 0.1679
Schistosoma mansoni hypothetical protein 0.018 1 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0066 0.2546 0.2546
Echinococcus granulosus FMRFamide activated amiloride sensitive sodium 0.018 1 1
Loa Loa (eye worm) amiloride-sensitive sodium channel family protein 0.018 1 1
Echinococcus multilocularis amiloride sensitive cation channel acid sensing ion channel pituitary 0.018 1 1
Echinococcus multilocularis sodium channel nonvoltage gated 1 alpha 0.018 1 1
Echinococcus multilocularis FMRFamide activated amiloride sensitive sodium 0.018 1 1
Echinococcus granulosus FMRFamide activated amiloride sensitive sodium 0.018 1 1
Onchocerca volvulus 0.018 1 0.5
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0049 0.1429 0.1429
Echinococcus granulosus tyrosine protein kinase Lyn 0.0066 0.2546 0.2546
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0031 0.025 0.025
Echinococcus multilocularis FMRFamide activated amiloride sensitive sodium 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Schistosoma mansoni tyrosine kinase 0.0066 0.2546 0.2546
Echinococcus granulosus sodium channel nonvoltage gated 1 alpha 0.018 1 1
Echinococcus granulosus amiloride sensitive cation channel 0.018 1 1
Brugia malayi Degenerin unc-8 0.018 1 1
Echinococcus multilocularis Na+ channel, amiloride sensitive 0.018 1 1
Echinococcus multilocularis c src tyrosine kinase 0.0031 0.025 0.025
Echinococcus granulosus tyrosine kinase 0.0053 0.1679 0.1679
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Brugia malayi Degenerin-like protein C41C4.5 in chromosome II, putative 0.018 1 1
Echinococcus multilocularis FMRFamide activated amiloride sensitive sodium 0.018 1 1
Echinococcus granulosus c src tyrosine kinase 0.0031 0.025 0.025
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0066 0.2546 0.2546
Echinococcus multilocularis FMRFamide activated amiloride sensitive sodium 0.018 1 1
Schistosoma mansoni acid sensing ion channel 4 pituitary 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Echinococcus granulosus tyrosine protein kinase Src42A 0.0066 0.2546 0.2546
Brugia malayi Amiloride-sensitive sodium channel family protein 0.018 1 1
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0066 0.2546 0.2546
Brugia malayi Degenerin mec-4 0.018 1 1
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0066 0.2546 0.2546
Schistosoma mansoni hypothetical protein 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Echinococcus granulosus tyrosine protein kinase HCK 0.0039 0.079 0.079
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0066 0.2546 0.2546
Schistosoma mansoni amiloride-sensitive sodium channel-related 0.018 1 1
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0066 0.2546 0.2546
Echinococcus multilocularis FMRFamide activated amiloride sensitive sodium 0.018 1 1
Echinococcus granulosus FMRFamide activated amiloride sensitive sodium 0.018 1 1
Schistosoma mansoni amiloride-sensitive sodium channel-related 0.018 1 1
Schistosoma mansoni hypothetical protein 0.018 1 1
Echinococcus multilocularis FMRFamide activated amiloride sensitive sodium 0.018 1 1
Echinococcus granulosus Na channel amiloride sensitive 0.018 1 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0053 0.1679 0.1679
Brugia malayi Tyrosine-protein kinase abl-1 0.0031 0.025 0.025
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0031 0.025 0.025
Schistosoma mansoni hypothetical protein 0.018 1 1
Echinococcus multilocularis amiloride sensitive cation channel 4 A 0.018 1 1
Loa Loa (eye worm) amiloride-sensitive sodium channel family protein 0.018 1 1
Loa Loa (eye worm) TK protein kinase 0.0039 0.079 0.079
Schistosoma mansoni tyrosine kinase 0.0031 0.025 0.025
Schistosoma mansoni hypothetical protein 0.018 1 1
Echinococcus multilocularis protein vprbp 0.018 1 1
Echinococcus multilocularis Na+ channel, amiloride sensitive 0.018 1 1
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0031 0.025 0.025
Echinococcus multilocularis tyrosine protein kinase Abl 0.0031 0.025 0.025
Schistosoma mansoni FMRFamide-gated Na+ channel 0.018 1 1
Echinococcus granulosus Na channel amiloride sensitive 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Onchocerca volvulus 0.018 1 0.5
Schistosoma mansoni tyrosine kinase 0.0031 0.025 0.025
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0066 0.2546 0.2546
Echinococcus granulosus amiloride sensitive sodium channel 0.018 1 1
Echinococcus multilocularis FMRFamide activated amiloride sensitive sodium 0.018 1 1
Echinococcus multilocularis FMRFamide activated amiloride sensitive sodium 0.018 1 1
Echinococcus granulosus protein vprbp 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0066 0.2546 0.2546
Echinococcus multilocularis tyrosine protein kinase HCK 0.0039 0.079 0.079
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0066 0.2546 0.2546
Schistosoma mansoni hypothetical protein 0.018 1 1
Loa Loa (eye worm) SRC-1 0.0066 0.2546 0.2546
Echinococcus granulosus FMRFamide activated amiloride sensitive sodium 0.018 1 1
Brugia malayi protein-tyrosine kinase 0.0053 0.1679 0.1679
Echinococcus granulosus tyrosine protein kinase Fyn 0.0066 0.2546 0.2546
Schistosoma mansoni amiloride-sensitive sodium channel-related 0.018 1 1
Schistosoma mansoni hypothetical protein 0.018 1 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0066 0.2546 0.2546
Brugia malayi amiloride-sensitive sodium channel alpha-subunit, putative 0.018 1 1
Schistosoma mansoni tyrosine kinase 0.0066 0.2546 0.2546
Brugia malayi SRC-1 0.0066 0.2546 0.2546
Schistosoma mansoni hypothetical protein 0.018 1 1
Echinococcus granulosus tyrosine protein kinase Blk 0.0053 0.1679 0.1679
Echinococcus multilocularis tyrosine protein kinase Srms 0.0053 0.1679 0.1679
Loa Loa (eye worm) degenerin unc-8 0.018 1 1
Echinococcus multilocularis tyrosine protein kinase Blk 0.0053 0.1679 0.1679
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0066 0.2546 0.2546
Echinococcus granulosus tyrosine protein kinase Src42A 0.0049 0.1429 0.1429

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 45 % Loss of metabolic stability in Sprague-Dawley rat hepatocytes after 1 hr at 1 uM ChEMBL. 16997556
IC50 (functional) = 0.549 nM Inhibition of IL2 producion in Jurkat E6-1 T cells by ELISA ChEMBL. 16997556
IC50 (functional) = 0.549 nM Inhibition of IL2 producion in Jurkat E6-1 T cells by ELISA ChEMBL. 16997556
IC50 (binding) = 3 nM Inhibition of human recombinant Lck by ProFlour assay ChEMBL. 16997556
IC50 (binding) = 3 nM Inhibition of human recombinant Lck by ProFlour assay ChEMBL. 16997556
IC50 (binding) = 46 nM Inhibition of human recombinant Hck by ProFlour assay ChEMBL. 16997556
IC50 (binding) = 46 nM Inhibition of human recombinant Hck by ProFlour assay ChEMBL. 16997556
IC50 (binding) = 162 nM Inhibition of human recombinant Src by ProFlour assay ChEMBL. 16997556
IC50 (binding) = 162 nM Inhibition of human recombinant Src by ProFlour assay ChEMBL. 16997556
Solubility = 127 ug ml-1 Aqueous solubility at pH 7.4 ChEMBL. 16997556

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 16997556

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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