Detailed information for compound 507600

Basic information

Technical information
  • TDR Targets ID: 507600
  • Name: (2R)-2-[4-[[1-(1,3-thiazol-4-ylmethyl)indazol -5-yl]amino]quinazolin-5-yl]oxypropanamide
  • MW: 445.497 | Formula: C22H19N7O2S
  • H donors: 2 H acceptors: 5 LogP: 3.04 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=O)[C@H](Oc1cccc2c1c(ncn2)Nc1ccc2c(c1)cnn2Cc1cscn1)C
  • InChi: 1S/C22H19N7O2S/c1-13(21(23)30)31-19-4-2-3-17-20(19)22(25-11-24-17)28-15-5-6-18-14(7-15)8-27-29(18)9-16-10-32-12-26-16/h2-8,10-13H,9H2,1H3,(H2,23,30)(H,24,25,28)/t13-/m1/s1
  • InChiKey: RVVGPIUUCSXRDL-CYBMUJFWSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2R)-2-[4-[[1-(thiazol-4-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxypropanamide
  • (2R)-2-[[4-[[1-(4-thiazolylmethyl)-5-indazolyl]amino]-5-quinazolinyl]oxy]propanamide
  • (2R)-2-[4-[[1-(thiazol-4-ylmethyl)indazol-5-yl]amino]quinazolin-5-yl]oxypropionamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens erb-b2 receptor tyrosine kinase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Tyrosine-protein kinase transforming protein erbB, putative Get druggable targets OG5_128597 All targets in OG5_128597
Brugia malayi Furin-like cysteine rich region family protein Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus granulosus epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus multilocularis epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus multilocularis Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum IPR006212,Furin-like repeat;IPR009030,Growth factor, receptor,domain-containing Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Receptor tyrosine-protein kinase erbB-4 precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum ko:K05085 receptor tyrosine-protein kinase erbB-4, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum expressed protein Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Receptor tyrosine-protein kinase erbB-2 precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus multilocularis epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus granulosus melanoma receptor tyrosine protein kinase Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus granulosus epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum IPR000494,EGF receptor, L domain,domain-containing Get druggable targets OG5_128597 All targets in OG5_128597
Loa Loa (eye worm) TK/EGFR protein kinase Get druggable targets OG5_128597 All targets in OG5_128597
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
Trypanosoma cruzi cdc2-related kinase 3 0.0044 0.0016 0.5
Echinococcus granulosus epidermal growth factor receptor 0.018 0.2343 1
Trypanosoma cruzi cdc2-related kinase 1 0.0044 0.0016 0.5
Trypanosoma cruzi cdc2-related kinase 1 0.0044 0.0016 0.5
Echinococcus multilocularis epidermal growth factor receptor 0.0097 0.0919 0.3882
Brugia malayi Protein kinase domain containing protein 0.0058 0.0249 0.1003
Leishmania major methionine synthase, putative 0.0231 0.3221 1
Schistosoma mansoni tyrosine kinase 0.0097 0.0919 0.3882
Schistosoma mansoni tyrosine kinase 0.0058 0.0249 0.1003
Echinococcus granulosus insulin receptor 0.0058 0.0249 0.1003
Loa Loa (eye worm) TK/EGFR protein kinase 0.018 0.2343 1
Trichomonas vaginalis CMGC family protein kinase 0.0044 0.0016 0.5
Schistosoma mansoni tyrosine kinase 0.0096 0.0902 0.3807
Schistosoma mansoni tyrosine kinase 0.0096 0.0902 0.3807
Entamoeba histolytica cell division protein kinase 2, putative 0.0044 0.0016 0.5
Giardia lamblia Kinase, CMGC CDK 0.0044 0.0016 0.5
Trypanosoma brucei cdc2-related kinase 1 0.0044 0.0016 0.5
Plasmodium falciparum hydroxymethyldihydropterin pyrophosphokinase-dihydropteroate synthase 0.0628 1 1
Entamoeba histolytica cell division protein kinase 2, putative 0.0044 0.0016 0.5
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0044 0.0016 0.0068
Plasmodium vivax hydroxymethylpterin pyrophosphokinase-dihydropteroate synthetase, putative 0.0628 1 1
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0058 0.0249 0.1003
Trypanosoma cruzi cdc2-related kinase 3 0.0044 0.0016 0.5
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0058 0.0249 0.1003
Loa Loa (eye worm) TK/INSR protein kinase 0.0058 0.0249 0.1064
Schistosoma mansoni tyrosine kinase 0.0058 0.0249 0.1003
Giardia lamblia Kinase, CMGC CDK 0.0044 0.0016 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0044 0.0016 0.5
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0044 0.0016 0.0068
Toxoplasma gondii dihydropteroate synthase 0.0628 1 1
Trypanosoma brucei cdc2-related kinase 3 0.0044 0.0016 0.5
Echinococcus multilocularis insulin receptor 0.0058 0.0249 0.1003
Brugia malayi Furin-like cysteine rich region family protein 0.018 0.2343 1
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0044 0.0016 0.0068
Schistosoma mansoni tyrosine kinase 0.0096 0.0902 0.3807
Schistosoma mansoni tyrosine kinase 0.0097 0.0919 0.3882
Echinococcus granulosus epidermal growth factor receptor 0.0097 0.0919 0.3882
Echinococcus multilocularis epidermal growth factor receptor 0.018 0.2343 1
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0097 0.0919 0.3882
Echinococcus multilocularis 0.0056 0.0218 0.0871
Trichomonas vaginalis CMGC family protein kinase 0.0044 0.0016 0.5
Schistosoma mansoni tyrosine kinase 0.018 0.2343 1
Mycobacterium tuberculosis Dihydropteroate synthase 1 FolP (DHPS 1) (dihydropteroate pyrophosphorylase 1) (dihydropteroate diphosphorylase 1) 0.0628 1 1
Mycobacterium leprae Probable dihydropteroate synthase 1 FolP1 (DHPS 1) (dihydropteroate pyrophosphorylase 1) (dihydropteroate dipyrophosphorylase 1) 0.0628 1 1
Mycobacterium ulcerans dihydropteroate synthase 1 FolP1 0.0628 1 1

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 20 microL/min/mg Intrinsic clearance in human microsomes at 1 uM ChEMBL. 18313293
CL (ADMET) = 22 microL/min/mg Intrinsic clearance in rat microsomes at 1 uM ChEMBL. 18313293
IC50 (binding) = 0.14 uM Inhibition of human erbB2 autophosphorylation in MCF7 cells ChEMBL. 18313293
IC50 (binding) = 0.14 uM Inhibition of human erbB2 autophosphorylation in MCF7 cells ChEMBL. 18313293
IC50 (functional) = 0.2 uM Antiproliferative activity against human BT474C cells ChEMBL. 18313293

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.