Detailed information for compound 255144

Basic information

Technical information
  • TDR Targets ID: 255144
  • Name: 7-[(4-phenylpiperazin-1-yl)methyl]-4H-1,4-ben zoxazin-3-one
  • MW: 323.389 | Formula: C19H21N3O2
  • H donors: 1 H acceptors: 1 LogP: 2.3 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1COc2c(N1)ccc(c2)CN1CCN(CC1)c1ccccc1
  • InChi: 1S/C19H21N3O2/c23-19-14-24-18-12-15(6-7-17(18)20-19)13-21-8-10-22(11-9-21)16-4-2-1-3-5-16/h1-7,12H,8-11,13-14H2,(H,20,23)
  • InChiKey: CDXSZIGVTVIYPC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 7-[(4-phenyl-1-piperazinyl)methyl]-4H-1,4-benzoxazin-3-one
  • 7-[(4-phenylpiperazino)methyl]-4H-1,4-benzoxazin-3-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens dopamine receptor D3 Starlite/ChEMBL References
Homo sapiens dopamine receptor D2 Starlite/ChEMBL References
Homo sapiens dopamine receptor D4 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi hypothetical protein dopamine receptor D3 400 aa 392 aa 19.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Calcium binding EGF domain containing protein 0.0528 0.2489 1
Loa Loa (eye worm) hypothetical protein 0.0528 0.2489 0.2489
Toxoplasma gondii calcium binding egf domain-containing protein 0.0528 0.2489 0.5
Loa Loa (eye worm) hypothetical protein 0.0192 0.0214 0.0214
Brugia malayi gamma-secretase subunit aph-1 0.0246 0.0582 0.234
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0479 0.2156 0.1671
Loa Loa (eye worm) hypothetical protein 0.0667 0.3429 0.3429
Loa Loa (eye worm) hypothetical protein 0.1571 0.9549 0.9549
Toxoplasma gondii calcium binding egf domain-containing protein 0.0528 0.2489 0.5
Loa Loa (eye worm) bone morphogenetic protein 1b 0.1638 1 1
Schistosoma mansoni gamma-secretase subunit aph-1 0.0246 0.0582 0.0411
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.1638 1 1
Brugia malayi Nematode astacin protease protein 30 0.0205 0.0305 0.1224
Onchocerca volvulus Putative cubilin 0.0192 0.0214 0.0184
Brugia malayi Hemopexin family protein 0.0187 0.0178 0.0716
Onchocerca volvulus Arrow homolog 0.0475 0.2129 1
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0475 0.2129 0.8553
Onchocerca volvulus Matrix metalloproteinase homolog 0.0292 0.0892 0.3657
Echinococcus multilocularis Tolloid protein 1 0.1638 1 1
Loa Loa (eye worm) DPY-31 protein 0.0205 0.0305 0.0305
Brugia malayi Matrixin family protein 0.0319 0.107 0.4299
Brugia malayi Nematode astacin protease protein 30 0.0205 0.0305 0.1224
Loa Loa (eye worm) AStacin protease 0.1024 0.5845 0.5845
Onchocerca volvulus 0.0205 0.0305 0.0648
Mycobacterium ulcerans hydrolase 0.016 0 0.5
Mycobacterium leprae PROBABLE HYDROLASE 0.016 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0205 0.0305 0.0305
Loa Loa (eye worm) hypothetical protein 0.0475 0.2129 0.2129
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.016 0 0.5
Echinococcus multilocularis laminin 0.0528 0.2489 0.2025
Schistosoma mansoni egf-like domain protein 0.0475 0.2129 0.1986
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0528 0.2489 0.2489
Onchocerca volvulus Matrilysin homolog 0.0292 0.0892 0.3657
Brugia malayi Calcium binding EGF domain containing protein 0.0192 0.0214 0.0861
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0475 0.2129 0.2129
Loa Loa (eye worm) zinc metalloproteinase toh-2 0.0205 0.0305 0.0305
Loa Loa (eye worm) hypothetical protein 0.0475 0.2129 0.2129
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.0246 0.0582 0.0582
Brugia malayi Fibulin-1 precursor 0.0528 0.2489 1
Brugia malayi Zinc metalloproteinase toh-2 precursor 0.0205 0.0305 0.1224
Brugia malayi astacin protease protein 30 0.0205 0.0305 0.1224
Loa Loa (eye worm) matrixin family protein 0.0319 0.107 0.107
Echinococcus granulosus laminin 0.0528 0.2489 0.2025
Brugia malayi zinc metalloproteinase toh-2 precursor 0.0205 0.0305 0.1224
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0479 0.2156 0.1671
Echinococcus multilocularis fibrillin 1 0.0528 0.2489 0.2025
Loa Loa (eye worm) matrixin family protein 0.0292 0.0892 0.0892

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 6.1 nM Binding affinity at Dopamine receptor D4 in CHO cells by radioligand displacement. ChEMBL. 10602703
Ki (binding) = 6.1 nM Binding affinity at Dopamine receptor D4 in CHO cells by radioligand displacement. ChEMBL. 10602703
Ki (binding) = 10.4 nM Binding affinity at Dopamine receptor D3 in CHO cells by radioligand displacement. ChEMBL. 10602703
Ki (binding) = 10.4 nM Binding affinity at Dopamine receptor D3 in CHO cells by radioligand displacement. ChEMBL. 10602703
Ki (binding) = 129 nM Binding affinity at Dopamine receptor D2 in CHO cells by radioligand displacement. ChEMBL. 10602703
Ki (binding) = 129 nM Binding affinity at Dopamine receptor D2 in CHO cells by radioligand displacement. ChEMBL. 10602703

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.