Detailed information for compound 1352852

Basic information

Technical information
  • TDR Targets ID: 1352852
  • Name: 3-[[4-(4-phenylpiperazine-1-carbonyl)cyclohex yl]methyl]-1H-quinazoline-2,4-dione
  • MW: 446.541 | Formula: C26H30N4O3
  • H donors: 1 H acceptors: 3 LogP: 3.14 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCN(CC1)c1ccccc1)C1CCC(CC1)Cn1c(=O)[nH]c2c(c1=O)cccc2
  • InChi: 1S/C26H30N4O3/c31-24(29-16-14-28(15-17-29)21-6-2-1-3-7-21)20-12-10-19(11-13-20)18-30-25(32)22-8-4-5-9-23(22)27-26(30)33/h1-9,19-20H,10-18H2,(H,27,33)
  • InChiKey: BPEZFHQODUPVMF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[[4-[oxo-(4-phenyl-1-piperazinyl)methyl]cyclohexyl]methyl]-1H-quinazoline-2,4-dione
  • 3-[[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methyl]-1H-quinazoline-2,4-quinone
  • 3-[[4-(4-phenylpiperazin-1-yl)carbonylcyclohexyl]methyl]-1H-quinazoline-2,4-dione
  • ChemDiv2_007934
  • MLS000120005
  • IDI1_006649
  • SMR000096922

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens mitogen-activated protein kinase 10 Starlite/ChEMBL No references
Homo sapiens vitamin D (1,25- dihydroxyvitamin D3) receptor Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis c Jun NH2 terminal kinase Get druggable targets OG5_129677 All targets in OG5_129677
Brugia malayi Stress-activated protein kinase jnk-1 Get druggable targets OG5_129677 All targets in OG5_129677
Schistosoma japonicum ko:K04440 c-Jun N-terminal kinase, putative Get druggable targets OG5_129677 All targets in OG5_129677
Echinococcus granulosus c-Jun N-terminal kinases Get druggable targets OG5_129677 All targets in OG5_129677
Schistosoma japonicum IPR000164,Histone H3;IPR009072,Histone-fold,domain-containing Get druggable targets OG5_129677 All targets in OG5_129677
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_129677 All targets in OG5_129677
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase Get druggable targets OG5_129677 All targets in OG5_129677
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Brugia malayi steroid hormone receptor vitamin D (1,25- dihydroxyvitamin D3) receptor 427 aa 416 aa 24.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0157 0.5523 0.5523
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.0212 0.0212
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0026 0.0736 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0212 0.0212
Schistosoma mansoni coup transcription factor 0.0012 0.0212 0.0212
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0026 0.0736 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.0212 0.0212
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.0212 0.0212
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.0212 0.0212
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.0212 0.0212
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0212 0.0212
Brugia malayi Carboxylesterase family protein 0.0026 0.0736 0.0736
Loa Loa (eye worm) hypothetical protein 0.0157 0.5523 0.5523
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.0212 0.0212
Loa Loa (eye worm) hypothetical protein 0.0012 0.0212 0.0212
Echinococcus multilocularis c Jun NH2 terminal kinase 0.0278 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.0212 0.0212
Onchocerca volvulus 0.0026 0.0736 1
Loa Loa (eye worm) carboxylesterase 0.0026 0.0736 0.0736
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.0212 0.0212
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.0212 0.0212
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.0212 0.0212
Schistosoma mansoni acetylcholinesterase 0.0026 0.0736 0.0736
Schistosoma mansoni gliotactin 0.0026 0.0736 0.0736
Echinococcus granulosus FTZ F1 alpha 0.0012 0.0212 0.0212
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.0212 0.0212
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.0212 0.0212
Loa Loa (eye worm) hypothetical protein 0.0026 0.0736 0.0736
Onchocerca volvulus 0.0026 0.0736 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.0212 0.0212
Echinococcus granulosus carboxylesterase 5A 0.0157 0.5523 0.5523
Onchocerca volvulus 0.0026 0.0736 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0736 0.0736
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.0212 0.0212
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.0212 0.0212
Loa Loa (eye worm) acetylcholinesterase 1 0.0157 0.5523 0.5523
Echinococcus multilocularis neuroligin 0.0026 0.0736 0.0736
Schistosoma mansoni BC026374 protein (S09 family) 0.0026 0.0736 0.0736
Echinococcus multilocularis acetylcholinesterase 0.0157 0.5523 0.5523
Brugia malayi Carboxylesterase family protein 0.0026 0.0736 0.0736
Loa Loa (eye worm) hypothetical protein 0.0012 0.0212 0.0212
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.0212 0.0212
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0026 0.0736 0.0736
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.0212 0.0212
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.0212 0.0212
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.0212 0.0212
Trichomonas vaginalis spcc417.12 protein, putative 0.0026 0.0736 0.5
Echinococcus granulosus acetylcholinesterase 0.0157 0.5523 0.5523
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0026 0.0736 0.5
Echinococcus granulosus BC026374 protein S09 family 0.0026 0.0736 0.0736
Echinococcus granulosus c-Jun N-terminal kinases 0.0278 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.0212 0.0212
Brugia malayi hypothetical protein 0.0026 0.0736 0.0736
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.0212 0.0212
Loa Loa (eye worm) hypothetical protein 0.0012 0.0212 0.0212
Brugia malayi ecdysteroid receptor 0.0012 0.0212 0.0212
Loa Loa (eye worm) hypothetical protein 0.0026 0.0736 0.0736
Brugia malayi Carboxylesterase family protein 0.0157 0.5523 0.5523
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0212 0.0212
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0157 0.5523 0.5523
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0212 0.0212
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.0212 0.0212
Brugia malayi nuclear hormone receptor 0.0012 0.0212 0.0212
Onchocerca volvulus 0.0026 0.0736 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0212 0.0212
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.0212 0.0212
Loa Loa (eye worm) hypothetical protein 0.0026 0.0736 0.0736
Mycobacterium tuberculosis Carboxylesterase LipT 0.0026 0.0736 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0212 0.0212
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0212 0.0212
Echinococcus granulosus para nitrobenzyl esterase 0.0026 0.0736 0.0736
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.0212 0.0212
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0212 0.0212
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.0212 0.0212
Mycobacterium ulcerans carboxylesterase, LipT 0.0026 0.0736 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0212 0.0212
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.0212 0.0212
Loa Loa (eye worm) carboxylesterase 0.0157 0.5523 0.5523
Schistosoma mansoni neuroligin 3 (S09 family) 0.0026 0.0736 0.0736
Loa Loa (eye worm) hypothetical protein 0.0026 0.0736 0.0736
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.0212 0.0212
Brugia malayi nuclear receptor NHR-88 0.0012 0.0212 0.0212
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.0212 0.0212
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.0212 0.0212
Schistosoma mansoni nuclear hormone receptor 0.0012 0.0212 0.0212
Loa Loa (eye worm) carboxylesterase 0.0026 0.0736 0.0736
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0212 0.0212
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.0212 0.0212
Brugia malayi steroid hormone receptor 0.0012 0.0212 0.0212
Loa Loa (eye worm) hypothetical protein 0.0012 0.0212 0.0212
Loa Loa (eye worm) hypothetical protein 0.0026 0.0736 0.0736
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.0212 0.0212
Onchocerca volvulus 0.0026 0.0736 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.0212 0.0212
Echinococcus multilocularis acetylcholinesterase 0.0157 0.5523 0.5523
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.0212 0.0212
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.0212 0.0212
Loa Loa (eye worm) hypothetical protein 0.0012 0.0212 0.0212
Loa Loa (eye worm) hypothetical protein 0.0026 0.0736 0.0736
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0026 0.0736 0.0736
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0212 0.0212
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0212 0.0212
Loa Loa (eye worm) hypothetical protein 0.0012 0.0212 0.0212
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.0212 0.0212
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.0212 0.0212
Echinococcus granulosus acetylcholinesterase 0.0157 0.5523 0.5523
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase 0.0278 1 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0026 0.0736 0.0736
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.0212 0.0212
Echinococcus multilocularis para nitrobenzyl esterase 0.0026 0.0736 0.0736
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.0212 0.0212
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0026 0.0736 0.0736
Brugia malayi Carboxylesterase family protein 0.0157 0.5523 0.5523
Echinococcus granulosus neuroligin 0.0026 0.0736 0.0736
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.0212 0.0212
Schistosoma mansoni serine/threonine protein kinase 0.0278 1 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0026 0.0736 0.0736
Loa Loa (eye worm) hypothetical protein 0.0012 0.0212 0.0212
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0212 0.0212
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0026 0.0736 0.0736
Echinococcus multilocularis carboxylesterase 5A 0.0157 0.5523 0.5523
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.0212 0.0212
Brugia malayi Carboxylesterase family protein 0.0026 0.0736 0.0736
Brugia malayi Carboxylesterase family protein 0.0026 0.0736 0.0736

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.502 um PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ] ChEMBL. No reference
Potency (functional) 0.631 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 7.9433 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 32.6427 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 63.0957 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

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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