Detailed information for compound 189186

Basic information

Technical information
  • TDR Targets ID: 189186
  • Name: N-[(4-nitrophenyl)methyl]-2-(3-phenyl-2-piper idin-1-yl-4H-quinazolin-4-yl)acetamide
  • MW: 483.562 | Formula: C28H29N5O3
  • H donors: 1 H acceptors: 3 LogP: 3.95 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CC1c2ccccc2N=C(N1c1ccccc1)N1CCCCC1)NCc1ccc(cc1)[N+](=O)[O-]
  • InChi: 1S/C28H29N5O3/c34-27(29-20-21-13-15-23(16-14-21)33(35)36)19-26-24-11-5-6-12-25(24)30-28(31-17-7-2-8-18-31)32(26)22-9-3-1-4-10-22/h1,3-6,9-16,26H,2,7-8,17-20H2,(H,29,34)
  • InChiKey: CQNTZXAVQPAATO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(4-nitrophenyl)methyl]-2-[3-phenyl-2-(1-piperidyl)-4H-quinazolin-4-yl]acetamide
  • N-[(4-nitrophenyl)methyl]-2-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)ethanamide
  • N-(4-nitrobenzyl)-2-(3-phenyl-2-piperidino-4H-quinazolin-4-yl)acetamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens calcium channel, voltage-dependent, T type, alpha 1G subunit Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129328 All targets in OG5_129328
Brugia malayi Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog Get druggable targets OG5_129328 All targets in OG5_129328
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_129328 All targets in OG5_129328
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 cruzi 6-phosphofructo-2-kinase 1 0.0543 0.9724 0.9706
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.0326 0.3303 0.5
Brugia malayi Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog 0.0214 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0552 1 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0552 1 1
Onchocerca volvulus 0.0552 1 0.5
Giardia lamblia Hypothetical protein 0.0326 0.3303 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0552 1 1
Loa Loa (eye worm) hypothetical protein 0.0552 1 1
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.0552 1 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0552 1 1
Loa Loa (eye worm) hypothetical protein 0.0543 0.9724 0.9724
Loa Loa (eye worm) hypothetical protein 0.0316 0.3028 0.3028
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0543 0.9724 0.9706
Schistosoma mansoni 6-phosphofructokinase 0.0552 1 0.5
Mycobacterium ulcerans hypothetical protein 0.0326 0.3303 0.5
Giardia lamblia Hypothetical protein 0.0326 0.3303 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0543 0.9724 0.9706
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0326 0.3303 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.0543 0.9724 0.9706

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.631 Inhibition of human T-type calcium channel alpha1G in HEK293 cells ChEMBL. 19951839
IC50 (functional) = 2.5 uM Concentration of the compounds required for inhibition of HEK293 cells (alpha1G T-type) ChEMBL. 15177437
IC50 (functional) = 2.5 uM Concentration of the compounds required for inhibition of HEK293 cells (alpha1G T-type) ChEMBL. 15177437
Inhibition (functional) = 32.2 % Inhibition of HVA N-type [Ca2+] channels of major pelvic ganglion (MPG) neurons at 10 uM ChEMBL. 15177437
Inhibition (functional) = 32.2 % Inhibition of HVA N-type [Ca2+] channels of major pelvic ganglion (MPG) neurons at 10 uM ChEMBL. 15177437
Inhibition (functional) = 37.7 % Inhibition of LVA T-type [Ca2+] channels of major pelvic ganglion (MPG) neurons at 10 uM ChEMBL. 15177437
Inhibition (functional) = 91.9 % In vitro inhibitory effect on alpha1H T-type [Ca2+] channels expressed in Xenopus oocytes at 100 microM ChEMBL. 15177437
Inhibition (functional) = 91.9 % In vitro inhibitory effect on alpha1H T-type [Ca2+] channels expressed in Xenopus oocytes at 100 microM ChEMBL. 15177437
Inhibition (functional) = 92.3 % In vitro inhibition of alpha1G T-type [Ca2+] channels expressed in HEK293 cells at 10 uM ChEMBL. 15177437
Inhibition (functional) = 92.3 % In vitro inhibition of alpha1G T-type [Ca2+] channels expressed in HEK293 cells at 10 uM ChEMBL. 15177437

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

2 literature references were collected for this gene.

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