Detailed information for compound 1482478

Basic information

Technical information
  • TDR Targets ID: 1482478
  • Name: N-[[1-(phenylmethyl)pyrrolidin-3-yl]methyl]qu inazolin-4-amine
  • MW: 318.415 | Formula: C20H22N4
  • H donors: 1 H acceptors: 2 LogP: 3.78 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1ccc(cc1)CN1CCC(C1)CNc1ncnc2c1cccc2
  • InChi: 1S/C20H22N4/c1-2-6-16(7-3-1)13-24-11-10-17(14-24)12-21-20-18-8-4-5-9-19(18)22-15-23-20/h1-9,15,17H,10-14H2,(H,21,22,23)
  • InChiKey: UDUVTWVITKQZKA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[[1-(phenylmethyl)-3-pyrrolidinyl]methyl]-4-quinazolinamine
  • [1-(benzyl)pyrrolidin-3-yl]methyl-quinazolin-4-yl-amine
  • 2149-18-0
  • NCI60_003934
  • N-((1-benzyl-3-pyrrolidinyl)methyl)-4-quinazolinamine
  • NSC41274

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens isocitrate dehydrogenase 1 (NADP+), soluble Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania mexicana isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi Isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania braziliensis isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans C terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum hypothetical protein Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum Isocitrate dehydrogenase-like protein, related Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium berghei isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium knowlesi isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans N terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Theileria parva isocitrate dehydrogenase (NADP+), putative Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania donovani isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis serotonin transporter 0.0409 1 1
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0069 0.0769 0.0769
Onchocerca volvulus 0.0069 0.0769 0.071
Toxoplasma gondii hypothetical protein 0.0069 0.0769 0.5
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0069 0.0769 0.0769
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0069 0.0769 0.071
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0069 0.0769 0.5
Echinococcus multilocularis sodium and chloride dependent glycine 0.0069 0.0769 0.071
Loa Loa (eye worm) hypothetical protein 0.0069 0.0769 0.0769
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0409 1 1
Treponema pallidum sodium- and chloride- dependent transporter 0.0409 1 0.5
Schistosoma mansoni single-minded 0.0059 0.0478 0.0478
Loa Loa (eye worm) hypothetical protein 0.0069 0.0769 0.0769
Brugia malayi hypothetical protein 0.0197 0.4239 0.4239
Loa Loa (eye worm) hypothetical protein 0.0409 1 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0069 0.0769 0.0769
Schistosoma mansoni sodium-dependent amino acid transporter 0.0069 0.0769 0.0769
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0069 0.0769 0.0769
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0069 0.0769 0.071
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0069 0.0769 0.0769
Loa Loa (eye worm) hypoxia-induced factor 1 0.0182 0.3824 0.3824
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0069 0.0769 0.0769
Loa Loa (eye worm) norepinephrine transporter 0.0409 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0518 0.0518
Loa Loa (eye worm) hypothetical protein 0.006 0.0518 0.0518
Plasmodium falciparum transporter, putative 0.0069 0.0769 0.5
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0069 0.0769 0.071
Loa Loa (eye worm) hypothetical protein 0.0069 0.0769 0.0769
Schistosoma mansoni aryl hydrocarbon receptor 0.0059 0.0478 0.0478
Brugia malayi PAS domain containing protein 0.0059 0.0478 0.0478
Onchocerca volvulus 0.0069 0.0769 0.071
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0069 0.0769 0.0769
Loa Loa (eye worm) solute carrier family 6 member 4 0.0409 1 1
Plasmodium vivax hypothetical protein, conserved 0.0069 0.0769 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0069 0.0769 0.0769
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0069 0.0769 0.071
Plasmodium vivax amine transporter, putative 0.0069 0.0769 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0069 0.0769 0.0769
Echinococcus multilocularis sodium and chloride dependent glycine 0.0069 0.0769 0.071
Brugia malayi hypoxia-induced factor 1 0.0182 0.3824 0.3824
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0069 0.0769 0.0769
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0069 0.0769 0.5
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0069 0.0769 0.0769
Brugia malayi bHLH-PAS transcription factor 0.0043 0.0063 0.0063
Echinococcus granulosus serotonin transporter 0.0409 1 1
Loa Loa (eye worm) hypothetical protein 0.0409 1 1
Brugia malayi hypothetical protein 0.0069 0.0769 0.0769
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0518 0.0518
Schistosoma mansoni sodium/chloride dependent transporter 0.0409 1 1
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0069 0.0769 0.0769
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0069 0.0769 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0518 0.0518
Echinococcus granulosus sodium and chloride dependent glycine 0.0069 0.0769 0.071
Echinococcus granulosus sodium and chloride dependent glycine 0.0069 0.0769 0.071
Loa Loa (eye worm) hypothetical protein 0.0069 0.0769 0.0769
Schistosoma mansoni sodium/chloride dependent transporter 0.0069 0.0769 0.0769
Loa Loa (eye worm) serotonin transporter b 0.0409 1 1
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0069 0.0769 0.071
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0069 0.0769 0.071
Loa Loa (eye worm) hypothetical protein 0.0409 1 1
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0069 0.0769 0.0769
Loa Loa (eye worm) hypothetical protein 0.0197 0.4239 0.4239
Onchocerca volvulus 0.0069 0.0769 0.071
Loa Loa (eye worm) hypothetical protein 0.0069 0.0769 0.0769
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0069 0.0769 0.5
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0069 0.0769 0.071
Toxoplasma gondii hypothetical protein 0.0069 0.0769 0.5
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0069 0.0769 0.0769
Loa Loa (eye worm) hypothetical protein 0.0069 0.0769 0.0769
Mycobacterium ulcerans putative regulatory protein 0.0043 0.0063 0.5
Loa Loa (eye worm) hypothetical protein 0.0069 0.0769 0.0769
Onchocerca volvulus 0.0409 1 1
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0069 0.0769 0.0769
Plasmodium falciparum amino acid transporter, putative 0.0069 0.0769 0.5

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.71 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.673 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.588 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.459 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.395 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.327 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.2 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.164 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.006 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.5481 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3601 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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.
 
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

No literature references available for this target.

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