Detailed information for compound 156741

Basic information

Technical information
  • TDR Targets ID: 156741
  • Name: 2-[(4-chlorophenyl)methylamino]-N-[3-[(7-chlo roquinolin-4-yl)amino]-5-(hydroxymethyl)pheny l]acetamide
  • MW: 481.374 | Formula: C25H22Cl2N4O2
  • H donors: 4 H acceptors: 3 LogP: 4.37 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCc1cc(NC(=O)CNCc2ccc(cc2)Cl)cc(c1)Nc1ccnc2c1ccc(c2)Cl
  • InChi: 1S/C25H22Cl2N4O2/c26-18-3-1-16(2-4-18)13-28-14-25(33)31-21-10-17(15-32)9-20(12-21)30-23-7-8-29-24-11-19(27)5-6-22(23)24/h1-12,28,32H,13-15H2,(H,29,30)(H,31,33)
  • InChiKey: LWDGYYFLQLSVNU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(4-chlorophenyl)methylamino]-N-[3-[(7-chloro-4-quinolyl)amino]-5-(hydroxymethyl)phenyl]acetamide
  • 2-[(4-chlorophenyl)methylamino]-N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydroxymethyl)phenyl]ethanamide
  • 2-[(4-chlorobenzyl)amino]-N-[3-[(7-chloro-4-quinolyl)amino]-5-methylol-phenyl]acetamide

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 proteasome catalytic subunit 3 (T01 family) 0.0715624 1 1
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0715624 1 1
Mycobacterium ulcerans proteasome PrcB 0.0715624 1 0.5
Brugia malayi Proteasome A-type and B-type family protein 0.0715624 1 1
Echinococcus multilocularis proteasome (prosome, macropain) 0.0715624 1 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0715624 1 1
Echinococcus granulosus proteasome prosome macropain 0.0715624 1 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0715624 1 1
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0715624 1 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0715624 1 1
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0715624 1 1
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0715624 1 1
Leishmania major proteasome beta 5 subunit, putative 0.0715624 1 1
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0715624 1 0.5
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0715624 1 0.5
Plasmodium falciparum proteasome subunit beta type-5 0.0715624 1 1
Toxoplasma gondii proteasome subunit beta type, putative 0.0715624 1 1
Plasmodium vivax proteasome subunit beta type-5, putative 0.0715624 1 1

Activities

Activity type Activity value Assay description Source Reference
Cytotoxicity (ADMET) = 0 % Cytotoxicity upon MRC-5 cells (diploid embryonic lung cell line) at 12.5 microM ChEMBL. 11495593
Cytotoxicity (ADMET) = 0 % Cytotoxicity upon MRC-5 cells (diploid embryonic lung cell line) at 6.3 microM ChEMBL. 11495593
Cytotoxicity (ADMET) = 0 % Cytotoxicity upon MRC-5 cells (diploid embryonic lung cell line) at 3.1 microM ChEMBL. 11495593
Cytotoxicity (ADMET) = 0 % Cytotoxicity upon MRC-5 cells (diploid embryonic lung cell line) at 12.5 microM ChEMBL. 11495593
Cytotoxicity (ADMET) = 0 % Cytotoxicity upon MRC-5 cells (diploid embryonic lung cell line) at 6.3 microM ChEMBL. 11495593
Cytotoxicity (ADMET) = 0 % Cytotoxicity upon MRC-5 cells (diploid embryonic lung cell line) at 3.1 microM ChEMBL. 11495593
IC50 (functional) = 855 nM Inhibitory activity against chloroquine resistant P. falciparum FcB1R strain ChEMBL. 11495593
IC50 (functional) = 855 nM Inhibitory activity against chloroquine resistant P. falciparum FcB1R strain ChEMBL. 11495593

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 11495593

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.

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