Detailed information for compound 1426757

Basic information

Technical information
  • TDR Targets ID: 1426757
  • Name: 2-[[2-(6-bromoquinazolin-4-yl)oxyacetyl]-meth ylamino]-N-(4-methylphenyl)acetamide
  • MW: 443.294 | Formula: C20H19BrN4O3
  • H donors: 1 H acceptors: 4 LogP: 3.33 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CN(C(=O)COc1ncnc2c1cc(Br)cc2)C)Nc1ccc(cc1)C
  • InChi: 1S/C20H19BrN4O3/c1-13-3-6-15(7-4-13)24-18(26)10-25(2)19(27)11-28-20-16-9-14(21)5-8-17(16)22-12-23-20/h3-9,12H,10-11H2,1-2H3,(H,24,26)
  • InChiKey: QBGRWKZSULWWMY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[2-(6-bromoquinazolin-4-yl)oxyacetyl]-methyl-amino]-N-(4-methylphenyl)acetamide
  • 2-[[2-[(6-bromo-4-quinazolinyl)oxy]-1-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
  • 2-[2-(6-bromoquinazolin-4-yl)oxyethanoyl-methyl-amino]-N-(4-methylphenyl)ethanamide
  • T5510230

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1) Envelope polyprotein GP160 Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
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
Plasmodium vivax SET domain protein, putative 0.0036 0.0387 0.2151
Brugia malayi RNA recognition motif domain containing protein 0.0326 0.6286 0.6286
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0387 0.0366
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0161 0.2928 0.4531
Trypanosoma cruzi hypothetical protein, conserved 0.0072 0.1111 1
Brugia malayi RNA binding protein 0.0326 0.6286 0.6286
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0387 0.0393
Schistosoma mansoni hypothetical protein 0.0161 0.2928 0.4228
Schistosoma mansoni chromosome transmission fidelity factor 0.0072 0.1111 0.1465
Brugia malayi MH1 domain containing protein 0.0024 0.0147 0.0147
Treponema pallidum DNA ligase (lig) 0.0072 0.1111 0.5
Echinococcus granulosus replication factor c subunit 1 0.0072 0.1111 0.1571
Brugia malayi topoisomerase 0.0072 0.1111 0.1111
Loa Loa (eye worm) hypothetical protein 0.0072 0.1111 0.0979
Echinococcus granulosus GPCR family 2 0.0161 0.2928 0.4531
Brugia malayi hypothetical protein 0.0026 0.0189 0.0189
Schistosoma mansoni hypothetical protein 0.0348 0.6727 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0387 0.0245
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0387 0.0366
Brugia malayi MH2 domain containing protein 0.0024 0.0147 0.0147
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0387 0.0393
Trypanosoma cruzi FHA domain containing protein, putative 0.0072 0.1111 1
Echinococcus multilocularis GPCR, family 2 0.0161 0.2928 0.4531
Brugia malayi hypothetical protein 0.0072 0.1111 0.1111
Schistosoma mansoni hypothetical protein 0.0161 0.2928 0.4228
Echinococcus multilocularis tar DNA binding protein 0.0326 0.6286 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0509 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0355 0.6865 0.6819
Brugia malayi Latrophilin receptor protein 2 0.0161 0.2928 0.2928
Plasmodium falciparum replication factor C subunit 1, putative 0.0072 0.1111 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0161 0.2928 0.2823
Mycobacterium leprae PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+]) 0.0072 0.1111 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.476 0.4682
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0161 0.2928 0.4531
Brugia malayi MH2 domain containing protein 0.0355 0.6865 0.6865
Loa Loa (eye worm) hypothetical protein 0.0072 0.1111 0.0979
Schistosoma mansoni tar DNA-binding protein 0.0326 0.6286 0.9329
Onchocerca volvulus 0.0072 0.1111 0.1424
Brugia malayi Pax transcription activation domain interacting protein 0.0072 0.1111 0.1111
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0387 0.0393
Loa Loa (eye worm) hypothetical protein 0.0072 0.1111 0.0979
Schistosoma mansoni topbp1 0.0072 0.1111 0.1465
Schistosoma mansoni tar DNA-binding protein 0.0326 0.6286 0.9329
Brugia malayi DKFZp564C0469 protein 0.0072 0.1111 0.1111
Schistosoma mansoni DNA ligase IV 0.0072 0.1111 0.1465
Brugia malayi Pre-SET motif family protein 0.0036 0.0387 0.0387
Echinococcus multilocularis nibrin 0.0072 0.1111 0.1571
Loa Loa (eye worm) hypothetical protein 0.0509 1 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.1111 0.0979
Trypanosoma brucei BRCA1 C Terminus (BRCT) domain containing protein, putative 0.0072 0.1111 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0355 0.6865 0.6819
Echinococcus multilocularis replication factor c subunit 1 0.0072 0.1111 0.1571
Echinococcus granulosus nibrin 0.0072 0.1111 0.1571
Brugia malayi MH1 domain containing protein 0.0024 0.0147 0.0147
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0387 0.0366
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0161 0.2928 0.4531
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0326 0.6286 0.623
Entamoeba histolytica Activator 1 140 kDa subunit, putative 0.0072 0.1111 0.5
Brugia malayi MH2 domain containing protein 0.0024 0.0147 0.0147
Trypanosoma cruzi BRCA1 C Terminus (BRCT) domain containing protein, putative 0.0072 0.1111 1
Loa Loa (eye worm) hypothetical protein 0.0161 0.2928 0.2823
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0161 0.2928 0.4531
Schistosoma mansoni hypothetical protein 0.0161 0.2928 0.4228
Brugia malayi TAR-binding protein 0.0326 0.6286 0.6286
Toxoplasma gondii ATPase, AAA family protein 0.0072 0.1111 1
Brugia malayi hypothetical protein 0.0072 0.1111 0.1111
Chlamydia trachomatis DNA ligase 0.0072 0.1111 0.5
Schistosoma mansoni tar DNA-binding protein 0.0326 0.6286 0.9329
Trypanosoma cruzi hypothetical protein, conserved 0.0072 0.1111 1
Wolbachia endosymbiont of Brugia malayi NAD-dependent DNA ligase, Lig 0.0072 0.1111 0.5
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0361 0.0349
Loa Loa (eye worm) hypothetical protein 0.0348 0.6727 0.6678
Plasmodium vivax replication factor C subunit 1, putative 0.0072 0.1111 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.1111 0.0979
Trichomonas vaginalis set domain proteins, putative 0.0286 0.5466 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0509 1 1
Brugia malayi Pre-SET motif family protein 0.0251 0.476 0.476
Loa Loa (eye worm) TAR-binding protein 0.0326 0.6286 0.623
Echinococcus granulosus tar DNA binding protein 0.0326 0.6286 1
Giardia lamblia Replication factor C, subunit 1 0.0072 0.1111 0.5
Entamoeba histolytica hypothetical protein 0.0072 0.1111 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0348 0.6727 0.6727
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.0072 0.1111 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0161 0.2928 0.2928
Brugia malayi ATP dependent DNA ligase C terminal region family protein 0.0072 0.1111 0.1111
Loa Loa (eye worm) hypothetical protein 0.0026 0.0189 0.0043
Brugia malayi Smad1 0.0024 0.0147 0.0147
Mycobacterium ulcerans NAD-dependent DNA ligase LigA 0.0072 0.1111 0.5
Schistosoma mansoni tar DNA-binding protein 0.0326 0.6286 0.9329
Onchocerca volvulus 0.0286 0.5466 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.1111 0.0979
Leishmania major hypothetical protein, conserved 0.0026 0.0189 0.5
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0387 0.2151
Loa Loa (eye worm) RNA binding protein 0.0326 0.6286 0.623
Schistosoma mansoni tar DNA-binding protein 0.0326 0.6286 0.9329
Schistosoma mansoni topbp1 0.0072 0.1111 0.1465
Schistosoma mansoni hypothetical protein 0.0161 0.2928 0.4228
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0387 0.0366

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 11.53 uM PubChem BioAssay. Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9: TR-FRET-based biochemical high throughput dose response assay to identify small molecules that bind to the control antibody, PGV04, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 12.939 uM PubChem BioAssay. Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9: TR-FRET-based biochemical high throughput dose response assay to identify small molecules that bind to the control antibody, PG126, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 25.991 uM PubChem BioAssay. TRFRET-based biochemical high throughput dose response assay for small molecules that bind to the HIV-1-gp120 binding antibody, PG9. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

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

No literature references available for this target.

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