Detailed information for compound 1403334

Basic information

Technical information
  • TDR Targets ID: 1403334
  • Name: 6-[2-(dimethylaminomethyl)phenyl]-N-piperidin -4-ylquinazolin-4-amine
  • MW: 361.483 | Formula: C22H27N5
  • H donors: 2 H acceptors: 2 LogP: 3.45 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(Cc1ccccc1c1ccc2c(c1)c(ncn2)NC1CCNCC1)C
  • InChi: 1S/C22H27N5/c1-27(2)14-17-5-3-4-6-19(17)16-7-8-21-20(13-16)22(25-15-24-21)26-18-9-11-23-12-10-18/h3-8,13,15,18,23H,9-12,14H2,1-2H3,(H,24,25,26)
  • InChiKey: CLYIZTNAKSMDRI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6-[2-(dimethylaminomethyl)phenyl]-N-(4-piperidyl)quinazolin-4-amine
  • 6-[2-(dimethylaminomethyl)phenyl]-N-(4-piperidinyl)-4-quinazolinamine
  • [6-[2-(dimethylaminomethyl)phenyl]quinazolin-4-yl]-(4-piperidyl)amine
  • 6-[2-(dimethylaminomethyl)phenyl]-N-piperidin-4-yl-quinazolin-4-amine
  • PCOP-619239
  • NCGC00011804

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens arachidonate 15-lipoxygenase, type B Starlite/ChEMBL No references
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma japonicum ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma japonicum IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing Get druggable targets OG5_127482 All targets in OG5_127482
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Echinococcus multilocularis arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0214 0.3718 0.6893
Brugia malayi follicle stimulating hormone receptor 0.028 0.5394 1
Schistosoma mansoni voltage-gated potassium channel 0.0231 0.4144 1
Schistosoma mansoni lipoxygenase 0.0142 0.1872 0.4516
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0214 0.3718 0.6893
Schistosoma mansoni voltage-gated potassium channel 0.0086 0.0426 0.1028
Loa Loa (eye worm) hypothetical protein 0.0128 0.1498 0.2778
Schistosoma mansoni voltage-gated potassium channel 0.0231 0.4144 1
Schistosoma mansoni voltage-gated potassium channel 0.0086 0.0426 0.1028
Schistosoma mansoni voltage-gated potassium channel KCNQ 0.0158 0.2277 0.5495
Loa Loa (eye worm) hypothetical protein 0.0191 0.3106 0.5758
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0169 0.2547 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0086 0.0426 0.0426
Echinococcus multilocularis potassium voltage gated channel protein 0.0128 0.1498 0.1498
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0142 0.1872 0.1872
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0169 0.2547 1
Schistosoma mansoni lipoxygenase 0.01 0.0772 0.1862
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit 0.0128 0.1498 0.2778
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0214 0.3718 0.3718
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0142 0.1872 0.1872
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0086 0.0426 0.0789
Echinococcus granulosus potassium voltage gated channel subfamily A 0.0128 0.1498 0.1498
Echinococcus multilocularis voltage gated potassium channel 0.0086 0.0426 0.0426
Echinococcus multilocularis potassium voltage gated channel subfamily KQT 0.0158 0.2277 0.2277
Brugia malayi Voltage-gated potassium channel, KCNQ (Kv7-like) alpha-subunit. C. elegans kqt-1 ortholog 0.0158 0.2277 0.4221
Schistosoma mansoni voltage-gated potassium channel 0.0128 0.1498 0.3616
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0214 0.3718 0.3718
Echinococcus granulosus voltage gated potassium channel 0.0086 0.0426 0.0426
Schistosoma mansoni voltage-gated potassium channel 0.0128 0.1498 0.3616
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0086 0.0426 0.0426
Loa Loa (eye worm) voltage-gated potassium channel 0.0113 0.1106 0.205
Loa Loa (eye worm) follicle stimulating hormone receptor 0.028 0.5394 1
Echinococcus multilocularis potassium voltage gated channel subfamily A 0.0124 0.1403 0.1403
Echinococcus granulosus potassium channel KvQLT family member kqt 1 0.0158 0.2277 0.2277
Loa Loa (eye worm) hypothetical protein 0.0086 0.0426 0.0789
Echinococcus granulosus potassium voltage gated channel protein 0.0128 0.1498 0.1498

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 10 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (ADMET) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO-2 (15-human lipoxygenase 2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2312, AID2537, AID2702] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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