Detailed information for compound 1022039

Basic information

Technical information
  • TDR Targets ID: 1022039
  • Name: N-[3-[(tert-butylamino)methyl]-2,5-dimethylpy rrol-1-yl]-7-chloroquinolin-4-amine
  • MW: 356.892 | Formula: C20H25ClN4
  • H donors: 2 H acceptors: 1 LogP: 4.69 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc2c(c1)nccc2Nn1c(C)cc(c1C)CNC(C)(C)C
  • InChi: 1S/C20H25ClN4/c1-13-10-15(12-23-20(3,4)5)14(2)25(13)24-18-8-9-22-19-11-16(21)6-7-17(18)19/h6-11,23H,12H2,1-5H3,(H,22,24)
  • InChiKey: GQRKHKQUENIFSI-UHFFFAOYSA-N  

Network

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Synonyms

  • N-[3-[(tert-butylamino)methyl]-2,5-dimethyl-pyrrol-1-yl]-7-chloro-quinolin-4-amine
  • N-[3-[(tert-butylamino)methyl]-2,5-dimethyl-1-pyrrolyl]-7-chloro-4-quinolinamine
  • tert-butyl-[[1-[(7-chloro-4-quinolyl)amino]-2,5-dimethyl-pyrrol-3-yl]methyl]amine

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
Schistosoma mansoni jumonji/arid domain-containing protein 0.00958295 0.0722194 0.0600431
Schistosoma mansoni hypothetical protein 0.0913727 1 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0139869 0.122175 0.0398
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0123251 0.103325 0.165896
Echinococcus granulosus chromobox protein 2 0.0187575 0.176291 0.299841
Loa Loa (eye worm) hypothetical protein 0.0540783 0.576952 1
Echinococcus granulosus histone acetyltransferase MYST2 0.0123251 0.103325 0.165896
Toxoplasma gondii PLU-1 family protein 0.00440392 0.0134712 1
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0523809 0.557698 1
Echinococcus multilocularis chromobox protein 2 0.0187575 0.176291 0.299841
Echinococcus granulosus tumor suppressor p53 binding protein 1 0.0413981 0.433114 0.771299
Brugia malayi jmjC domain containing protein 0.0139869 0.122175 0.0398
Brugia malayi mbt repeat family protein 0.0313008 0.318575 0.454472
Echinococcus multilocularis polycomb protein SCMH1 0.0290821 0.293408 0.514836
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0450066 0.474047 0.467144
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0117883 0.0972359 0.154718
Schistosoma mansoni sex comb on midleg homolog 0.0290821 0.293408 0.284135
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0523809 0.557698 1
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0540783 0.576952 1
Echinococcus multilocularis SAM and MBT domain containing protein 0.0450066 0.474047 0.84644
Brugia malayi mbt repeat family protein 0.0540783 0.576952 1
Echinococcus multilocularis tumor suppressor p53 binding protein 1 0.0413981 0.433114 0.771299
Echinococcus granulosus lysine specific demethylase 5A 0.00958295 0.0722194 0.108795
Echinococcus multilocularis lysine specific demethylase 5A 0.00764007 0.0501805 0.0683375
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0123251 0.103325 0.165896
Echinococcus granulosus SAM and MBT domain containing protein 0.0450066 0.474047 0.84644
Schistosoma mansoni jumonji/arid domain-containing protein 0.00958295 0.0722194 0.0600431
Schistosoma mansoni sex comb on midleg homolog 0.0290821 0.293408 0.284135
Loa Loa (eye worm) mbt repeat family protein 0.0313008 0.318575 0.454472
Schistosoma mansoni myelin transcription factor 1 myt1 0.0123251 0.103325 0.0915568
Schistosoma mansoni hypothetical protein 0.0413981 0.433114 0.425674
Echinococcus multilocularis histone acetyltransferase MYST2 0.0123251 0.103325 0.165896
Echinococcus granulosus polycomb protein SCMH1 0.0290821 0.293408 0.514836
Schistosoma mansoni chromobox protein 0.0187575 0.176291 0.16548
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0117883 0.0972359 0.154718

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 48.6 nM Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D10 as LDH reporter activity ChEMBL. 18562202
IC50 (functional) = 255.2 nM Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 as LDH activity ChEMBL. 18562202
Ratio IC50 (functional) = 0.3 Relative selectivity against Plasmodium falciparum D10 as IC50 ratio compared to chloroquine ChEMBL. 18562202
Ratio IC50 (functional) = 0.9 Relative selectivity against Plasmodium falciparum W2 as IC50 ratio compared to chloroquine ChEMBL. 18562202

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 18562202

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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