Detailed information for compound 157961

Basic information

Technical information
  • TDR Targets ID: 157961
  • Name: N-[3-[(7-chloroquinolin-4-yl)amino]-5-(hydrox ymethyl)phenyl]-8-(4-methylpiperidin-1-yl)oct anamide
  • MW: 523.109 | Formula: C30H39ClN4O2
  • H donors: 3 H acceptors: 3 LogP: 6.06 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCc1cc(NC(=O)CCCCCCCN2CCC(CC2)C)cc(c1)Nc1ccnc2c1ccc(c2)Cl
  • InChi: 1S/C30H39ClN4O2/c1-22-11-15-35(16-12-22)14-6-4-2-3-5-7-30(37)34-26-18-23(21-36)17-25(20-26)33-28-10-13-32-29-19-24(31)8-9-27(28)29/h8-10,13,17-20,22,36H,2-7,11-12,14-16,21H2,1H3,(H,32,33)(H,34,37)
  • InChiKey: HFTWDZZJDOKKHB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[3-[(7-chloro-4-quinolyl)amino]-5-(hydroxymethyl)phenyl]-8-(4-methyl-1-piperidyl)octanamide
  • N-[3-[(7-chloro-4-quinolyl)amino]-5-(hydroxymethyl)phenyl]-8-(4-methyl-1-piperidinyl)octanamide
  • N-[3-[(7-chloro-4-quinolyl)amino]-5-methylol-phenyl]-8-(4-methylpiperidino)caprylamide
  • N-[3-[(7-chloro-4-quinolyl)amino]-5-methylol-phenyl]-8-(4-methyl-1-piperidyl)caprylamide

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
Trichomonas vaginalis conserved hypothetical protein 0.0347035 0.257109 1
Schistosoma mansoni hypothetical protein 0.0347035 0.257109 1
Toxoplasma gondii histone deacetylase HDAC1 0.0334291 0.241464 0.939152
Onchocerca volvulus 0.0347035 0.257109 1
Echinococcus multilocularis histone deacetylase 3 0.0317651 0.221038 0.221038
Plasmodium falciparum histone deacetylase 2 0.0334291 0.241464 0.566278
Loa Loa (eye worm) hypothetical protein 0.0266599 0.158369 0.359696
Echinococcus multilocularis histone deacetylase 6 0.0334291 0.241464 0.241464
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0347035 0.257109 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0347035 0.257109 0.257109
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0347035 0.257109 0.257109
Echinococcus granulosus tumor protein p63 0.0952216 1 1
Loa Loa (eye worm) hypothetical protein 0.0205416 0.0832629 0.189111
Echinococcus granulosus integrin beta 2 0.0237229 0.122316 0.122316
Echinococcus multilocularis integrin beta 2 0.0237229 0.122316 0.122316
Plasmodium falciparum histone deacetylase, putative 0.0334291 0.241464 0.566278
Toxoplasma gondii histone deacetylase HDAC2 0.0317651 0.221038 0.859708
Echinococcus granulosus histone deacetylase 6 0.0334291 0.241464 0.241464
Echinococcus multilocularis SWI:SNF matrix associated 0.0347035 0.257109 0.257109
Schistosoma mansoni cellular tumor antigen P53 0.0141633 0.00496645 0.0193165
Brugia malayi histone deacetylase 3 (HD3) 0.0317651 0.221038 0.859708
Leishmania major histone deacetylase, putative 0.0334291 0.241464 1
Echinococcus multilocularis integrin alpha 3 0.0260975 0.151465 0.151465
Trypanosoma cruzi histone deacetylase, putative 0.0334291 0.241464 1
Echinococcus multilocularis histone deacetylase 1 0.0317651 0.221038 0.221038
Entamoeba histolytica histone deacetylase, putative 0.0317651 0.221038 0.5
Echinococcus multilocularis histone deacetylase 6 0.0334291 0.241464 0.241464
Echinococcus granulosus histone deacetylase 0.0334291 0.241464 0.241464
Trypanosoma brucei histone deacetylase 3 0.0334291 0.241464 1
Brugia malayi histone deacetylase 1 (HD1) 0.0317651 0.221038 0.859708
Loa Loa (eye worm) histone deacetylase 3 0.0317651 0.221038 0.502034
Trypanosoma brucei histone deacetylase, putative 0.0334291 0.241464 1
Schistosoma mansoni histone deacetylase 4 5 0.0334291 0.241464 0.939152
Trypanosoma brucei histone deacetylase 1 0.0317651 0.221038 0.915408
Echinococcus multilocularis histone deacetylase 7 0.0334291 0.241464 0.241464
Echinococcus granulosus integrin alpha 3 0.0260975 0.151465 0.151465
Echinococcus multilocularis histone deacetylase 6 0.0343003 0.252158 0.252158
Brugia malayi Histone deacetylase family protein 0.0334291 0.241464 0.939152
Echinococcus granulosus histone deacetylase 3 0.0317651 0.221038 0.221038
Loa Loa (eye worm) histone deacetylase 0.0334291 0.241464 0.548426
Echinococcus multilocularis SWI:SNF matrix associated 0.0347035 0.257109 0.257109
Loa Loa (eye worm) hypothetical protein 0.0141633 0.00496645 0.01128
Onchocerca volvulus 0.0141633 0.00496645 0.0193165
Schistosoma mansoni histone deacetylase 0.0317651 0.221038 0.859708
Schistosoma mansoni hypothetical protein 0.0347035 0.257109 1
Loa Loa (eye worm) integrin alpha pat-2 0.0496257 0.440286 1
Plasmodium vivax histone deacetylase 2, putative 0.0334291 0.241464 0.939152
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0229658 0.113021 0.439586
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0347035 0.257109 1
Echinococcus granulosus histone deacetylase 6 0.0334291 0.241464 0.241464
Brugia malayi Histone deacetylase family protein 0.0334291 0.241464 0.939152
Trypanosoma brucei histone deacetylase 4 0.0334291 0.241464 1
Toxoplasma gondii histone deacetylase HDAC3 0.0317651 0.221038 0.859708
Schistosoma mansoni histone deacetylase 0.0317651 0.221038 0.859708
Brugia malayi Integrin alpha pat-2 precursor 0.0331843 0.238459 0.927464
Schistosoma mansoni integrin beta subunit 0.0189336 0.0635249 0.247074
Plasmodium vivax hypothetical protein, conserved 0.0347035 0.257109 1
Echinococcus granulosus histone deacetylase 6 0.0343003 0.252158 0.252158
Leishmania major histone deacetylase, putative 0.0334291 0.241464 1
Echinococcus multilocularis histone deacetylase 0.0334291 0.241464 0.241464
Brugia malayi Integrin beta pat-3 precursor 0.0318928 0.222605 0.865803
Brugia malayi SWIB/MDM2 domain containing protein 0.0347035 0.257109 1
Loa Loa (eye worm) hypothetical protein 0.0196704 0.0725688 0.164822
Loa Loa (eye worm) histone deacetylase 7A 0.0334291 0.241464 0.548426
Brugia malayi brahma associated protein 60 kDa 0.0347035 0.257109 1
Echinococcus granulosus SWI:SNF matrix associated 0.0347035 0.257109 0.257109
Loa Loa (eye worm) histone deacetylase 1 0.0317651 0.221038 0.502034
Loa Loa (eye worm) brahma associated protein 0.0347035 0.257109 0.583959
Loa Loa (eye worm) hypothetical protein 0.0195731 0.0713746 0.16211
Loa Loa (eye worm) hypothetical protein 0.0229658 0.113021 0.2567
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0347035 0.257109 1
Loa Loa (eye worm) integrin beta-2 0.0318928 0.222605 0.505593
Chlamydia trachomatis DNA topoisomerase I 0.0347035 0.257109 0.5
Echinococcus multilocularis tumor protein p63 0.0952216 1 1
Giardia lamblia Histone deacetylase 0.0317651 0.221038 0.5
Plasmodium vivax histone deacetylase 1, putative 0.0317651 0.221038 0.859708
Schistosoma mansoni histone deacetylase hda2 0.0343003 0.252158 0.980746
Brugia malayi brahma associated protein 60 kDa 0.0347035 0.257109 1
Trypanosoma cruzi histone deacetylase 1, putative 0.0317651 0.221038 0.915408
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0347035 0.257109 1
Schistosoma mansoni hypothetical protein 0.0347035 0.257109 1
Echinococcus granulosus histone deacetylase 7 0.0334291 0.241464 0.241464
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0347035 0.257109 0.583959
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0347035 0.257109 0.257109
Trypanosoma cruzi histone deacetylase, putative 0.0334291 0.241464 1
Loa Loa (eye worm) hypothetical protein 0.0317651 0.221038 0.502034
Schistosoma mansoni histone deacetylase 4 5 0.0334291 0.241464 0.939152
Schistosoma mansoni integrin alpha 0.0331843 0.238459 0.927464
Brugia malayi Histone deacetylase 1 0.0317651 0.221038 0.859708
Chlamydia trachomatis SWIB complex protein 0.0347035 0.257109 0.5
Plasmodium vivax histone deacetylase, putative 0.0334291 0.241464 0.939152
Trypanosoma cruzi histone deacetylase 1, putative 0.0317651 0.221038 0.915408
Echinococcus granulosus histone deacetylase 1 0.0317651 0.221038 0.221038
Trypanosoma cruzi histone deacetylase, putative 0.0334291 0.241464 1
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0347035 0.257109 1
Schistosoma mansoni brg-1 associated factor 0.0347035 0.257109 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) = 308.5 nM Inhibitory activity against chloroquine resistant P. falciparum FcB1R strain ChEMBL. 11495593
IC50 (functional) = 308.5 nM Inhibitory activity against chloroquine resistant P. falciparum FcB1R strain ChEMBL. 11495593
NT (ADMET) 0 Cytotoxicity upon MPMs (mouse peritoneal macrophages) at 12.5 uM conc.;NT=No Toxicity ChEMBL. 11495593
NT (ADMET) 0 Cytotoxicity upon MPMs (mouse peritoneal macrophages) at 6.3 microM ChEMBL. 11495593
NT (ADMET) 0 Cytotoxicity upon MPMs (mouse peritoneal macrophages) at 3.1 uM conc.;NT=No Toxicity 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.

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