Detailed information for compound 1303335

Basic information

Technical information
  • TDR Targets ID: 1303335
  • Name: 2-[(4-chlorophenyl)methylsulfanyl]-N-[2-(3,4- dimethoxyphenyl)ethyl]quinazolin-4-amine
  • MW: 465.995 | Formula: C25H24ClN3O2S
  • H donors: 1 H acceptors: 2 LogP: 6.72 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(CCNc2nc(SCc3ccc(cc3)Cl)nc3c2cccc3)ccc1OC
  • InChi: 1S/C25H24ClN3O2S/c1-30-22-12-9-17(15-23(22)31-2)13-14-27-24-20-5-3-4-6-21(20)28-25(29-24)32-16-18-7-10-19(26)11-8-18/h3-12,15H,13-14,16H2,1-2H3,(H,27,28,29)
  • InChiKey: MIHGIGXQEMNJRH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[(4-chlorophenyl)methylthio]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-quinazolinamine
  • [2-[(4-chlorobenzyl)thio]quinazolin-4-yl]-[2-(3,4-dimethoxyphenyl)ethyl]amine
  • Oprea1_821020
  • K297-0493
  • NCGC00138730-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tumor protein p53 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
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
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.1732 0.4819 0.4819
Echinococcus granulosus mothers against decapentaplegic 5 0.0235 0.0316 0.0541
Brugia malayi Latrophilin receptor protein 2 0.0548 0.1257 0.1257
Schistosoma mansoni smad1 5 8 and 0.0235 0.0316 0.0446
Loa Loa (eye worm) MH2 domain-containing protein 0.3455 1 1
Loa Loa (eye worm) hypothetical protein 0.1732 0.4819 0.4819
Schistosoma mansoni Smad4 0.0235 0.0316 0.0446
Echinococcus multilocularis tar DNA binding protein 0.101 0.2645 1
Schistosoma mansoni smad1 5 8 and 0.0235 0.0316 0.0446
Echinococcus multilocularis peptidase Clp (S14 family) 0.0655 0.1579 0.5669
Schistosoma mansoni hypothetical protein 0.0548 0.1257 0.3595
Onchocerca volvulus 0.0474 0.1033 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0426 0.089 0.1248
Brugia malayi MH1 domain containing protein 0.0235 0.0316 0.0316
Echinococcus granulosus Smad4 0.0235 0.0316 0.0541
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0999 0.2614 1
Echinococcus granulosus peptidase Clp S14 family 0.0655 0.1579 0.5669
Brugia malayi RNA recognition motif domain containing protein 0.101 0.2645 0.2645
Loa Loa (eye worm) hypothetical protein 0.1184 0.317 0.317
Loa Loa (eye worm) MH1 domain-containing protein 0.0235 0.0316 0.0316
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0999 0.2614 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0999 0.2614 0.5
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0999 0.2614 1
Schistosoma mansoni tar DNA-binding protein 0.101 0.2645 0.8241
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0655 0.1579 0.5
Schistosoma mansoni tar DNA-binding protein 0.101 0.2645 0.8241
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0548 0.1257 0.1257
Brugia malayi MH1 domain containing protein 0.0235 0.0316 0.0316
Echinococcus multilocularis mothers against decapentaplegic 5 0.0235 0.0316 0.0541
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0548 0.1257 0.4362
Schistosoma mansoni tar DNA-binding protein 0.101 0.2645 0.8241
Loa Loa (eye worm) MH2 domain-containing protein 0.0235 0.0316 0.0316
Plasmodium vivax ataxin-2 like protein, putative 0.0426 0.089 0.1248
Loa Loa (eye worm) TAR-binding protein 0.101 0.2645 0.2645
Schistosoma mansoni peptidase Clp (S14 family) 0.0999 0.2614 0.8139
Brugia malayi MH2 domain containing protein 0.0235 0.0316 0.0316
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.101 0.2645 0.2645
Schistosoma mansoni hypothetical protein 0.0548 0.1257 0.3595
Schistosoma mansoni hypothetical protein 0.1184 0.317 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0655 0.1579 0.4744
Echinococcus granulosus TGF beta signal transducer SmadC 0.0235 0.0316 0.0541
Toxoplasma gondii LsmAD domain-containing protein 0.0426 0.089 0.1248
Loa Loa (eye worm) transcription factor SMAD2 0.3455 1 1
Echinococcus multilocularis tumor protein p63 0.0408 0.0836 0.265
Schistosoma mansoni smad 0.0235 0.0316 0.0446
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0999 0.2614 0.5
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0999 0.2614 1
Echinococcus multilocularis Smad4 0.0235 0.0316 0.0541
Loa Loa (eye worm) hypothetical protein 0.0999 0.2614 0.2614
Loa Loa (eye worm) glutaminase 0.0298 0.0504 0.0504
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0999 0.2614 1
Echinococcus granulosus tumor protein p63 0.0408 0.0836 0.265
Brugia malayi glutaminase DH11.1 0.0298 0.0504 0.0504
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0999 0.2614 1
Brugia malayi latrophilin 2 splice variant baaae 0.1184 0.317 0.317
Loa Loa (eye worm) glutaminase 2 0.0298 0.0504 0.0504
Schistosoma mansoni glutaminase 0.0298 0.0504 0.1074
Trichomonas vaginalis glutaminase, putative 0.0298 0.0504 0.5
Loa Loa (eye worm) hypothetical protein 0.0474 0.1033 0.1033
Brugia malayi Calcitonin receptor-like protein seb-1 0.1732 0.4819 0.4819
Brugia malayi RNA binding protein 0.101 0.2645 0.2645
Echinococcus granulosus GPCR family 2 0.0548 0.1257 0.4362
Echinococcus granulosus tar DNA binding protein 0.101 0.2645 1
Trypanosoma brucei PAB1-binding protein , putative 0.0426 0.089 0.5
Leishmania major hypothetical protein, conserved 0.0426 0.089 0.5
Schistosoma mansoni hypothetical protein 0.0548 0.1257 0.3595
Loa Loa (eye worm) RNA binding protein 0.101 0.2645 0.2645
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0548 0.1257 0.4362
Trypanosoma cruzi PAB1-binding protein , putative 0.0426 0.089 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0426 0.089 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0548 0.1257 0.4362
Loa Loa (eye worm) Smad1 0.0235 0.0316 0.0316
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0999 0.2614 0.9876
Plasmodium falciparum ataxin-2 like protein, putative 0.0426 0.089 0.1248
Brugia malayi TAR-binding protein 0.101 0.2645 0.2645
Echinococcus granulosus smad 0.0235 0.0316 0.0541
Brugia malayi Probable ClpP-like protease 0.0999 0.2614 0.2614
Brugia malayi hypothetical protein 0.0426 0.089 0.089
Schistosoma mansoni hypothetical protein 0.0548 0.1257 0.3595
Echinococcus multilocularis GPCR, family 2 0.0548 0.1257 0.4362
Brugia malayi MH2 domain containing protein 0.0235 0.0316 0.0316
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0999 0.2614 0.9876
Schistosoma mansoni tar DNA-binding protein 0.101 0.2645 0.8241
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0548 0.1257 0.4362
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0235 0.0316 0.0541
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0999 0.2614 1
Echinococcus multilocularis smad 0.0235 0.0316 0.0541
Loa Loa (eye worm) hypothetical protein 0.0426 0.089 0.089
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0235 0.0316 0.0446
Loa Loa (eye worm) pigment dispersing factor receptor c 0.1732 0.4819 0.4819
Loa Loa (eye worm) hypothetical protein 0.0548 0.1257 0.1257
Brugia malayi Smad1 0.0235 0.0316 0.0316
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0655 0.1579 0.5
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0999 0.2614 1
Schistosoma mansoni smad1 5 8 and 0.0235 0.0316 0.0446
Schistosoma mansoni tar DNA-binding protein 0.101 0.2645 0.8241
Brugia malayi hypothetical protein 0.0275 0.0436 0.0436
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0999 0.2614 0.5
Brugia malayi hypothetical protein 0.0474 0.1033 0.1033
Loa Loa (eye worm) latrophilin receptor protein 2 0.0548 0.1257 0.1257

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 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.