Detailed information for compound 368639

Basic information

Technical information
  • TDR Targets ID: 368639
  • Name: (3R)-N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino ]propyl]piperazin-1-yl]propyl]-1,2,3,4-tetrah ydroisoquinoline-3-carboxamide
  • MW: 521.097 | Formula: C29H37ClN6O
  • H donors: 3 H acceptors: 2 LogP: 3.84 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C([C@@H]1NCc2c(C1)cccc2)NCCCN1CCN(CC1)CCCNc1ccnc2c1ccc(c2)Cl
  • InChi: 1S/C29H37ClN6O/c30-24-7-8-25-26(9-12-32-27(25)20-24)31-10-3-13-35-15-17-36(18-16-35)14-4-11-33-29(37)28-19-22-5-1-2-6-23(22)21-34-28/h1-2,5-9,12,20,28,34H,3-4,10-11,13-19,21H2,(H,31,32)(H,33,37)/t28-/m1/s1
  • InChiKey: VYTWXUSAJLSXIO-MUUNZHRXSA-N  

Network

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Synonyms

  • (3R)-N-[3-[4-[3-[(7-chloro-4-quinolyl)amino]propyl]piperazin-1-yl]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
  • (3R)-N-[3-[4-[3-[(7-chloro-4-quinolyl)amino]propyl]-1-piperazinyl]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
  • (3R)-N-[3-[4-[3-[(7-chloro-4-quinolyl)amino]propyl]piperazino]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

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
Loa Loa (eye worm) hypothetical protein 0.0092 0.5355 0.5355
Echinococcus granulosus carboxylesterase 5A 0.0149 1 1
Brugia malayi Cation transporter family protein 0.0092 0.5355 0.5355
Echinococcus granulosus acetylcholinesterase 0.0149 1 1
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0092 0.5355 0.5355
Loa Loa (eye worm) hypothetical protein 0.0092 0.5355 0.5355
Loa Loa (eye worm) acetylcholinesterase 1 0.01494 0.5 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0025 0 0.5
Loa Loa (eye worm) hypothetical protein 0.01494 0.5 0.5
Mycobacterium ulcerans carboxylesterase, LipT 0.0025 0 0.5
Brugia malayi Carboxylesterase family protein 0.0149 1 1
Brugia malayi Carboxylesterase family protein 0.01494 0.5 0.5
Brugia malayi Carboxylesterase family protein 0.01494 0.5 0.5
Echinococcus granulosus acetylcholinesterase 0.0149 1 1
Echinococcus multilocularis acetylcholinesterase 0.0149 1 1
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0092 0.5355 0.5355
Echinococcus multilocularis carboxylesterase 5A 0.0149 1 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.4845 0.4845
Echinococcus multilocularis acetylcholinesterase 0.0149 1 1
Loa Loa (eye worm) hypothetical protein 0.01494 0.5 0.5
Onchocerca volvulus 0.0092 0.5355 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.01494 0.5 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0025 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0149 1 1
Loa Loa (eye worm) carboxylesterase 0.0149 1 1
Echinococcus granulosus acetylcholinesterase 0.01494 0.5 0.5
Onchocerca volvulus 0.0092 0.5355 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0149 1 1
Echinococcus multilocularis acetylcholinesterase 0.01494 0.5 0.5
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0025 0 0.5
Trichomonas vaginalis spcc417.12 protein, putative 0.0025 0 0.5
Mycobacterium tuberculosis Carboxylesterase LipT 0.0025 0 0.5
Onchocerca volvulus 0.0092 0.5355 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0149 1 1
Loa Loa (eye worm) carboxylesterase 0.01494 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0149 1 1
Echinococcus multilocularis acetylcholinesterase 0.01494 0.5 0.5
Echinococcus granulosus acetylcholinesterase 0.01494 0.5 0.5
Echinococcus granulosus carboxylesterase 5A 0.01494 0.5 0.5
Echinococcus multilocularis carboxylesterase 5A 0.01494 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 500 nM Inhibition of scarpie prion formation in mouse ScN2a cell line ChEMBL. 16913719
Activity (functional) = 500 nM Inhibition of scarpie prion formation in mouse ScN2a cell line ChEMBL. 16913719
Activity (ADMET) = 5000 nM Toxicity against ScN2a cell line ChEMBL. 16913719
Activity (ADMET) = 5000 nM Toxicity against ScN2a cell line ChEMBL. 16913719
CC50 (ADMET) = 22000 nM Toxicity against MRC5 cell line ChEMBL. 16913719
CC50 (ADMET) = 22000 nM Toxicity against MRC5 cell line ChEMBL. 16913719
EC50 (functional) = 300 nM Inhibition of scarpie prion formation in mouse ScN2a cell line relative to control ChEMBL. 16913719
EC50 (functional) = 300 nM Inhibition of scarpie prion formation in mouse ScN2a cell line relative to control ChEMBL. 16913719
IC50 (functional) = 27.7 nM Antimalaraial activity against CQ-resistant Plasmodium falciparum FcB1 ChEMBL. 16913719
IC50 (functional) = 27.7 nM Antimalaraial activity against CQ-resistant Plasmodium falciparum FcB1 ChEMBL. 16913719
Selectivity index (functional) = 16.7 Selectivity index, toxicity against ScN2a cell line/EC50 for scarpie prion formation in mouse ScN2a cell line ChEMBL. 16913719
Selectivity index (functional) = 73.3 Selectivity index, toxicity against MRC5 cell line/EC50 for scarpie prion formation in mouse ScN2a cell line ChEMBL. 16913719

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 16913719
Mus musculus ChEMBL23 16913719

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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