Detailed information for compound 340600

Basic information

Technical information
  • TDR Targets ID: 340600
  • Name: N-(2-dimethylaminoethyl)-N-[1-[3-(4-methoxyph enyl)-4-oxoquinazolin-2-yl]ethyl]decanamide
  • MW: 520.706 | Formula: C31H44N4O3
  • H donors: 0 H acceptors: 2 LogP: 6.45 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCCCCCC(=O)N(C(c1nc2ccccc2c(=O)n1c1ccc(cc1)OC)C)CCN(C)C
  • InChi: 1S/C31H44N4O3/c1-6-7-8-9-10-11-12-17-29(36)34(23-22-33(3)4)24(2)30-32-28-16-14-13-15-27(28)31(37)35(30)25-18-20-26(38-5)21-19-25/h13-16,18-21,24H,6-12,17,22-23H2,1-5H3
  • InChiKey: RWRKPZJCRICMSC-UHFFFAOYSA-N  

Network

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Synonyms

  • N-(2-dimethylaminoethyl)-N-[1-[3-(4-methoxyphenyl)-4-oxo-quinazolin-2-yl]ethyl]decanamide
  • N-(2-dimethylaminoethyl)-N-[1-[3-(4-methoxyphenyl)-4-oxo-2-quinazolinyl]ethyl]decanamide
  • N-(2-dimethylaminoethyl)-N-[1-[4-keto-3-(4-methoxyphenyl)quinazolin-2-yl]ethyl]capramide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens chemokine (C-X-C motif) receptor 3 Starlite/ChEMBL References

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
Mycobacterium ulcerans DNA gyrase subunit B 0.0191 0.4202 0.3083
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0146 0.2874 0.1838
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0092 0.127 0.7855
Plasmodium falciparum DNA gyrase subunit B 0.0191 0.4202 0.3358
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0146 0.2874 1
Plasmodium falciparum DNA gyrase subunit A 0.0386 1 1
Chlamydia trachomatis DNA gyrase subunit B 0.0191 0.4202 0.1865
Mycobacterium tuberculosis DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0386 1 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0137 0.2599 0.9043
Brugia malayi thymidylate synthase 0.0104 0.1617 1
Echinococcus granulosus thymidylate synthase 0.0104 0.1617 1
Trichomonas vaginalis DNA topoisomerase II, putative 0.0092 0.127 1
Treponema pallidum DNA gyrase, subunit A (gyrA) 0.0386 1 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.0076 0.0797 0.2773
Plasmodium vivax DNA gyrase subunit B, putative 0.0191 0.4202 0.3358
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0104 0.1617 1
Giardia lamblia DNA topoisomerase II 0.0085 0.1062 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0146 0.2874 0.1838
Plasmodium vivax DNA gyrase subunit A, putative 0.0386 1 1
Leishmania major mitochondrial DNA topoisomerase II 0.0137 0.2599 0.8675
Loa Loa (eye worm) thymidylate synthase 0.0104 0.1617 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0146 0.2874 1
Entamoeba histolytica DNA topoisomerase II, putative 0.0092 0.127 0.5
Trypanosoma brucei DNA topoisomerase ii 0.0137 0.2599 0.8675
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0146 0.2874 0.1838
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0146 0.2874 1
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0191 0.4202 0.4202
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0097 0.1409 0.0159
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A 0.0386 1 1
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 0.0386 1 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0137 0.2599 0.9043
Onchocerca volvulus 0.0104 0.1617 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.0076 0.0797 0.2773
Brugia malayi Probable DNA topoisomerase II 0.0092 0.127 0.7855
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0092 0.127 0.7855
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0104 0.1617 0.1617
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0184 0.3999 1
Echinococcus multilocularis thymidylate synthase 0.0104 0.1617 1
Mycobacterium ulcerans DNA gyrase subunit A 0.0386 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.3 uM Inhibitory concentration against CX3C chemokine receptor 3 expressed in human HEK-293 cells using [125I]-CXCL10 as radioligand ChEMBL. 15911279
IC50 (binding) = 3.3 uM Inhibitory concentration against CX3C chemokine receptor 3 expressed in human HEK-293 cells using [125I]-CXCL10 as radioligand ChEMBL. 15911279

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.