Detailed information for compound 503402

Basic information

Technical information
  • TDR Targets ID: 503402
  • Name: 5-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl] methoxy]quinazoline-2,4-diamine
  • MW: 397.901 | Formula: C21H24ClN5O
  • H donors: 2 H acceptors: 2 LogP: 3.72 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1)CN1CCC(CC1)COc1cccc2c1c(N)nc(n2)N
  • InChi: 1S/C21H24ClN5O/c22-16-4-1-3-15(11-16)12-27-9-7-14(8-10-27)13-28-18-6-2-5-17-19(18)20(23)26-21(24)25-17/h1-6,11,14H,7-10,12-13H2,(H4,23,24,25,26)
  • InChiKey: ZBMSYPMFLZBHDH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-[[1-[(3-chlorophenyl)methyl]-4-piperidyl]methoxy]quinazoline-2,4-diamine
  • 5-[[1-[(3-chlorophenyl)methyl]-4-piperidinyl]methoxy]quinazoline-2,4-diamine
  • [2-amino-5-[[1-(3-chlorobenzyl)-4-piperidyl]methoxy]quinazolin-4-yl]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
Trypanosoma brucei membrane transporter protein, putative 0.0035 0.0163 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0163 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0182 0.7975 1
Loa Loa (eye worm) hypothetical protein 0.022 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0163 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0163 0.5
Trypanosoma brucei membrane transporter protein, putative 0.0035 0.0163 0.5
Trypanosoma cruzi membrane transporter protein, putative 0.0035 0.0163 0.5
Schistosoma mansoni hypothetical protein 0.0148 0.6164 1
Leishmania major hypothetical protein, conserved 0.0035 0.0163 0.5
Echinococcus multilocularis jun protein 0.0182 0.7975 1
Leishmania major hypothetical protein, conserved 0.0035 0.0163 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0163 0.5
Echinococcus multilocularis multidrug and toxin extrusion protein 2 0.0035 0.0163 0.0204
Trypanosoma brucei membrane transporter protein, putative 0.0035 0.0163 0.5
Onchocerca volvulus 0.0143 0.5899 0.5
Trypanosoma brucei MATE efflux family protein, putative 0.0035 0.0163 0.5
Echinococcus granulosus jun protein 0.0182 0.7975 1
Brugia malayi bZIP transcription factor family protein 0.0182 0.7975 0.5063
Schistosoma mansoni jun-related protein 0.0148 0.6164 1
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0163 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0182 0.7975 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Increase in SMN2 mRNA expression in human fibroblasts from spinal muscular atrophy patient ChEMBL. 18205293
Activity (functional) 0 Increase in number of cells with Cajal bodies containing SMN2 protein in human fibroblasts from spinal muscular atrophy patient at 100 nM after 5 days relative to control ChEMBL. 18205293
Activity (functional) = 2.2 Activation of SMN2 promoter in mouse NSC34 cells assessed as induction of beta-lactamase activity relative to nonactivated cells ChEMBL. 18205293
Cp (ADMET) = 462 ng/ml Drug level in NMRI mouse plasma at 2 mg/kg, iv after 15 mins ChEMBL. 18205293
Cp (ADMET) = 462 ng/ml Drug level in NMRI mouse plasma at 2 mg/kg, iv after 15 mins ChEMBL. 18205293
Cp (ADMET) = 610 ng/ml Drug level in NMRI mouse plasma at 2 mg/kg, iv after 120 mins ChEMBL. 18205293
Cp (ADMET) = 610 ng/ml Drug level in NMRI mouse plasma at 2 mg/kg, iv after 120 mins ChEMBL. 18205293
Drug uptake (ADMET) = 1150 ng/g Drug level in NMRI mouse brain at 2 mg/kg, iv after 15 mins ChEMBL. 18205293
Drug uptake (ADMET) = 1150 ng/g Drug level in NMRI mouse brain at 2 mg/kg, iv after 15 mins ChEMBL. 18205293
Drug uptake (ADMET) = 1518 ng/g Drug level in NMRI mouse brain at 2 mg/kg, iv after 120 mins ChEMBL. 18205293
Drug uptake (ADMET) = 1518 ng/g Drug level in NMRI mouse brain at 2 mg/kg, iv after 120 mins ChEMBL. 18205293
EC50 (functional) = 54 nM Activation of SMN2 promoter in mouse NSC34 cells assessed as induction of beta-lactamase activity ChEMBL. 18205293
Fold change (functional) = 4 Increase in number of Cajal bodies containing SMN2 protein in human fibroblasts from spinal muscular atrophy patient at 100 nM after 5 days relative to control ChEMBL. 18205293
IC50 (binding) = 55.2 uM Inhibition of human recombinant DHFR ChEMBL. 18205293
IC50 (binding) = 55.2 uM Inhibition of human recombinant DHFR ChEMBL. 18205293

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.

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