Detailed information for compound 1087213

Basic information

Technical information
  • TDR Targets ID: 1087213
  • Name: N'-benzyl-N-(4-fluorophenyl)quinazoline-2,4-d iamine hydrochloride
  • MW: 380.846 | Formula: C21H18ClFN4
  • H donors: 2 H acceptors: 2 LogP: 6.13 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)Nc1nc(NCc2ccccc2)c2c(n1)cccc2.Cl
  • InChi: 1S/C21H17FN4.ClH/c22-16-10-12-17(13-11-16)24-21-25-19-9-5-4-8-18(19)20(26-21)23-14-15-6-2-1-3-7-15;/h1-13H,14H2,(H2,23,24,25,26);1H
  • InChiKey: GDLAWSJWESHWBC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • benzyl-[2-[(4-fluorophenyl)amino]quinazolin-4-yl]amine hydrochloride
  • N-(4-fluorophenyl)-N'-(phenylmethyl)quinazoline-2,4-diamine hydrochloride
  • T0508-5186

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 multilocularis hexokinase 0.0802 1 1
Loa Loa (eye worm) hexokinase 0.0248 0.2546 0.2546
Brugia malayi hexokinase type II 0.0255 0.2638 0.2638
Loa Loa (eye worm) hypothetical protein 0.0255 0.2638 0.2638
Plasmodium vivax hexokinase, putative 0.0802 1 0.5
Loa Loa (eye worm) hexokinase type II 0.0802 1 1
Loa Loa (eye worm) hexokinase 0.0503 0.5978 0.5978
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0204 0.1945 0.1945
Toxoplasma gondii hexokinase 0.0802 1 0.5
Entamoeba histolytica hexokinase 1 0.0802 1 0.5
Brugia malayi Hexokinase family protein 0.0248 0.2546 0.2546
Trypanosoma cruzi hexokinase, putative 0.0802 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0177 0.1584 0.1584
Echinococcus multilocularis hexokinase type 2 0.0802 1 1
Echinococcus granulosus hexokinase 0.0802 1 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0204 0.1945 0.1945
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0204 0.1945 0.1945
Echinococcus granulosus hexokinase type 2 0.0802 1 1
Onchocerca volvulus 0.0802 1 1
Leishmania major hexokinase, putative 0.0802 1 0.5
Plasmodium falciparum hexokinase 0.0802 1 0.5
Loa Loa (eye worm) hexokinase 0.0802 1 1
Echinococcus granulosus hexokinase 0.0802 1 1
Treponema pallidum hexokinase (hxk) 0.0802 1 0.5
Entamoeba histolytica hexokinase 2 0.0802 1 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.019 0.1765 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0222 0.2197 0.2197
Echinococcus multilocularis hexokinase 0.0802 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0222 0.2197 0.2197
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.019 0.1765 0.5
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0204 0.1945 0.1945
Brugia malayi Hexokinase family protein 0.0802 1 1
Loa Loa (eye worm) hexokinase 0.0802 1 1
Trypanosoma brucei hexokinase 0.0802 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0547 0.6568 0.6568
Onchocerca volvulus 0.0802 1 1
Loa Loa (eye worm) hypothetical protein 0.0255 0.2638 0.2638
Schistosoma mansoni hexokinase 0.0802 1 1
Leishmania major hexokinase, putative 0.0802 1 0.5
Echinococcus multilocularis hexokinase 0.0802 1 1
Onchocerca volvulus 0.0802 1 1
Brugia malayi Hexokinase family protein 0.0503 0.5978 0.5978
Echinococcus granulosus hexokinase 0.0802 1 1
Trypanosoma brucei hexokinase 0.0802 1 0.5
Trypanosoma brucei hexokinase, putative 0.0802 1 0.5
Trypanosoma cruzi hexokinase, putative 0.0802 1 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) 0.0024 uM ST_JUDE: Cytotoxicity using Alamar Blue to measure viability of Leishmania major ChEMBL. 20485428
EC50 (functional) 0.3211 uM ST_JUDE: Cytotoxicity against Plasmodium falciparum SB-A6 ChEMBL. 20485428
EC50 (functional) 0.626 uM ST_JUDE: Cytotoxicity against Plasmodium falciparum 3D7 ChEMBL. 20485428
EC50 (functional) 0.6443 uM ST_JUDE: Cytotoxicity against Plasmodium falciparum Dd2 ChEMBL. 20485428
EC50 (functional) 0.7815 uM ST_JUDE: Plasmodium falciparum K1 EC50 (uM) as measured by SYBR green dye ChEMBL. 20485428
EC50 (functional) 0.8683 uM ST_JUDE: Cytotoxicity against Plasmodium falciparum D10 transfected with yeast DHOD ChEMBL. 20485428
EC50 (functional) 0.9015 uM ST_JUDE: Plasmodium falciparum 3D7 EC50 (uM) as measured by SYBR green dye ChEMBL. 20485428
EC50 (functional) 0.962 uM ST_JUDE: Cytotoxicity against Plasmodium falciparum K1 ChEMBL. 20485428
EC50 (functional) 2.5841 uM ST_JUDE: Cytotoxicity against Plasmodium falciparum V1/S ChEMBL. 20485428
EC50 (functional) 3.5388 uM ST_JUDE: Cytotoxicity against Plasmodium falciparum W2 ChEMBL. 20485428
EC50 6.783 uM ST_JUDE: Cytotoxicity using luciferase to measure ATP as an indicator of the viability of human epithelial hepatocellular carcinoma cells (HepG2) ChEMBL. 20485428
EC50 (functional) 7.886 uM ST_JUDE: Cytotoxicity using luciferase to measure ATP as an indicator of the viability of Trypanosoma brucei ChEMBL. 20485428
EC50 13.7075 uM ST_JUDE: Cytotoxicity using luciferase to measure ATP as an indicator of the viability of human Burkitt''s lymphoma lymphoblast cells (Raji) ChEMBL. 20485428
EC50 15.2105 uM ST_JUDE: Cytotoxicity using luciferase to measure ATP as an indicator of the viability of human foreskin fibroblast cells (BJ) ChEMBL. 20485428
EC50 16.7681 uM ST_JUDE: Cytotoxicity using luciferase to measure ATP as an indicator of the viability of human epithelial embryonic kidney cells (HEK293) ChEMBL. 20485428
EC50 (functional) > 22.336 uM ST_JUDE: Growth inhibition of to Toxoplasma gondii, in human U-2OS cells, as measured by luciferase. ChEMBL. 20485428

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Leishmania major ChEMBL23 20485428
Trypanosoma brucei ChEMBL23 20485428
Trypanosoma brucei gambiense 20485428
Homo sapiens ChEMBL23 20485428
Plasmodium falciparum ChEMBL23 20485428

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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