Detailed information for compound 1236671

Basic information

Technical information
  • TDR Targets ID: 1236671
  • Name: N'-(3-diethylaminopropyl)-N-(12-oxo-7,8,9,10- tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)o xamide
  • MW: 413.513 | Formula: C22H31N5O3
  • H donors: 2 H acceptors: 3 LogP: 1.67 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(CCCNC(=O)C(=O)Nc1ccc2c(c1)c(=O)n1c(n2)CCCCC1)CC
  • InChi: 1S/C22H31N5O3/c1-3-26(4-2)13-8-12-23-20(28)21(29)24-16-10-11-18-17(15-16)22(30)27-14-7-5-6-9-19(27)25-18/h10-11,15H,3-9,12-14H2,1-2H3,(H,23,28)(H,24,29)
  • InChiKey: AHVUHJGXYBEIJS-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • N'-(3-diethylaminopropyl)-N-(12-keto-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide
  • N'-(3-diethylaminopropyl)-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)ethanediamide
  • C909-0052
  • NCGC00114426-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tumor protein p53 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461

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
Brugia malayi hypothetical protein 0.0078 0.0033 0.0042
Loa Loa (eye worm) hypothetical protein 0.0078 0.0033 0.0042
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0168 0.2767 0.2767
Loa Loa (eye worm) acetylcholine receptor protein 0.0078 0.0033 0.0042
Schistosoma mansoni neurotransmitter gated ion channel 0.0091 0.0426 0.0578
Brugia malayi hypoxia-induced factor 1 0.0297 0.665 0.8514
Echinococcus granulosus glycine receptor subunit beta 0.0168 0.2767 0.2767
Echinococcus granulosus glycine receptor subunit alpha 1 0.0168 0.2767 0.2767
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0078 0.0033 0.0042
Onchocerca volvulus 0.0321 0.7367 0.943
Loa Loa (eye worm) hypothetical protein 0.0168 0.2767 0.3542
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0078 0.0033 0.0042
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0078 0.0033 0.0042
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.6071 0.5
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0168 0.2767 0.3542
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0168 0.2767 0.3542
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0321 0.7367 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0168 0.2767 0.3542
Onchocerca volvulus 0.0168 0.2767 0.3515
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0168 0.2767 0.3542
Loa Loa (eye worm) hypothetical protein 0.0091 0.0426 0.0546
Entamoeba histolytica hypothetical protein 0.0091 0.0426 0.5
Schistosoma mansoni hypothetical protein 0.0217 0.4224 0.5733
Brugia malayi hypothetical protein 0.0078 0.0033 0.0042
Echinococcus multilocularis nAChR subunit 0.0091 0.0426 0.0426
Brugia malayi Acetylcholine receptor protein, alpha-like chain 1 precursor 0.0078 0.0033 0.0042
Onchocerca volvulus 0.0168 0.2767 0.3515
Schistosoma mansoni nicotinic acetylcholine receptor alpha 0.0091 0.0426 0.0578
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0168 0.2767 0.2767
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0168 0.2767 0.3542
Loa Loa (eye worm) hypothetical protein 0.0168 0.2767 0.3542
Loa Loa (eye worm) hypothetical protein 0.0168 0.2767 0.3542
Brugia malayi hypothetical protein 0.0078 0.0033 0.0042
Echinococcus granulosus glycine receptor subunit beta 0.0168 0.2767 0.2767
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0168 0.2767 0.3542
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0168 0.2767 0.3755
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0168 0.2767 0.2767
Onchocerca volvulus 0.0209 0.4004 0.5105
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0168 0.2767 0.3755
Loa Loa (eye worm) hypothetical protein 0.0243 0.5027 0.6436
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0168 0.2767 0.2767
Loa Loa (eye worm) hypothetical protein 0.0078 0.0033 0.0042
Loa Loa (eye worm) hypothetical protein 0.0168 0.2767 0.3542
Onchocerca volvulus 0.0091 0.0426 0.0505
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0168 0.2767 0.3542
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0091 0.0426 0.0546
Echinococcus multilocularis jun protein 0.0266 0.5729 0.5729
Brugia malayi hypothetical protein 0.0322 0.7402 0.9477
Brugia malayi hypothetical protein 0.0078 0.0033 0.0042
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0168 0.2767 0.3542
Onchocerca volvulus 0.0168 0.2767 0.3515
Schistosoma mansoni nAChR subunit 0.0168 0.2767 0.3755
Schistosoma mansoni aryl hydrocarbon receptor 0.0096 0.0587 0.0797
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0335 0.781 1
Schistosoma mansoni nAChR subunit 0.0168 0.2767 0.3755
Loa Loa (eye worm) hypothetical protein 0.0168 0.2767 0.3542
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0168 0.2767 0.2767
Schistosoma mansoni nAChR subunit 0.0168 0.2767 0.3755
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0168 0.2767 0.2767
Schistosoma mansoni acetylcholine receptor-related 0.0078 0.0033 0.0045
Schistosoma mansoni nAChR subunit 0.0168 0.2767 0.3755
Loa Loa (eye worm) hypothetical protein 0.0321 0.7367 0.9433
Schistosoma mansoni nAChR subunit 0.0168 0.2767 0.3755
Loa Loa (eye worm) hypoxia-induced factor 1 0.0297 0.665 0.8514
Echinococcus granulosus nAChR subunit 0.0168 0.2767 0.2767
Loa Loa (eye worm) hypothetical protein 0.0078 0.0033 0.0042
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0335 0.781 0.781
Echinococcus granulosus nAChR subunit 0.0091 0.0426 0.0426
Brugia malayi glutamate-gated chloride channel alpha3A subunit, putative 0.0078 0.0033 0.0042
Loa Loa (eye worm) hypothetical protein 0.0091 0.0426 0.0546
Schistosoma mansoni nAChR subunit 0.0078 0.0033 0.0045
Loa Loa (eye worm) hypothetical protein 0.0078 0.0033 0.0042
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0168 0.2767 0.2767
Schistosoma mansoni single-minded 0.0096 0.0587 0.0797
Loa Loa (eye worm) hypothetical protein 0.0168 0.2767 0.3542
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0335 0.781 0.781
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0168 0.2767 0.2767
Loa Loa (eye worm) hypothetical protein 0.0078 0.0033 0.0042
Loa Loa (eye worm) hypothetical protein 0.0078 0.0033 0.0042
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0168 0.2767 0.3755
Loa Loa (eye worm) hypothetical protein 0.0168 0.2767 0.3542
Loa Loa (eye worm) hypothetical protein 0.0322 0.7402 0.9477
Brugia malayi bZIP transcription factor family protein 0.0266 0.5729 0.7336
Schistosoma mansoni acetylcholine receptor subunit beta 0.0078 0.0033 0.0045
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0078 0.0033 0.0033
Echinococcus granulosus gamma aminobutyric acid receptor subunit 0.0078 0.0033 0.0033
Schistosoma mansoni nAChR subunit 0.0078 0.0033 0.0045
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0168 0.2767 0.3542
Schistosoma mansoni neurotransmitter gated ion channel 0.0078 0.0033 0.0045
Loa Loa (eye worm) hypothetical protein 0.0091 0.0426 0.0546
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0335 0.781 0.781
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0168 0.2767 0.3542
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0168 0.2767 0.2767
Brugia malayi Cation transporter family protein 0.0321 0.7367 0.9433
Onchocerca volvulus 0.0091 0.0426 0.0505
Loa Loa (eye worm) LGC-31 protein 0.0168 0.2767 0.3542
Schistosoma mansoni neurotransmitter gated ion channel 0.0078 0.0033 0.0045
Loa Loa (eye worm) hypothetical protein 0.0335 0.781 1
Echinococcus granulosus glycine receptor subunit alpha 1 0.0168 0.2767 0.2767
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0168 0.2767 0.2767
Brugia malayi PAS domain containing protein 0.0096 0.0587 0.0751
Schistosoma mansoni jun-related protein 0.0217 0.4224 0.5733
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0091 0.0426 0.0546
Loa Loa (eye worm) hypothetical protein 0.0078 0.0033 0.0042
Loa Loa (eye worm) hypothetical protein 0.0091 0.0426 0.0546
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0078 0.0033 0.0042
Brugia malayi Neuronal acetylcholine receptor protein, alpha-2 chain precursor 0.0078 0.0033 0.0042
Loa Loa (eye worm) hypothetical protein 0.0091 0.0426 0.0546
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0168 0.2767 0.3542
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0168 0.2767 0.3542
Schistosoma mansoni nAChR subunit 0.0168 0.2767 0.3755
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0168 0.2767 0.3542
Loa Loa (eye worm) hypothetical protein 0.0091 0.0426 0.0546
Loa Loa (eye worm) hypothetical protein 0.0091 0.0426 0.0546
Onchocerca volvulus 0.0321 0.7367 0.943
Echinococcus multilocularis tumor protein p63 0.0408 1 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.0033 0.0042
Echinococcus multilocularis nicotinic acetylcholine receptor subunit type 0.0078 0.0033 0.0033
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0168 0.2767 0.3542
Loa Loa (eye worm) hypothetical protein 0.0168 0.2767 0.3542
Loa Loa (eye worm) hypothetical protein 0.0078 0.0033 0.0042
Brugia malayi Cation transporter family protein 0.0168 0.2767 0.3542
Loa Loa (eye worm) hypothetical protein 0.0168 0.2767 0.3542
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0078 0.0033 0.0033
Loa Loa (eye worm) hypothetical protein 0.0078 0.0033 0.0042
Loa Loa (eye worm) hypothetical protein 0.0078 0.0033 0.0042
Loa Loa (eye worm) hypothetical protein 0.0168 0.2767 0.3542
Brugia malayi glutamate-gated chloride channel alpha3A subunit, putative 0.0091 0.0426 0.0546
Schistosoma mansoni nAChR subunit 0.0168 0.2767 0.3755
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0266 0.5729 0.5729
Loa Loa (eye worm) hypothetical protein 0.0321 0.7367 0.9433
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0168 0.2767 0.3542
Loa Loa (eye worm) hypothetical protein 0.0078 0.0033 0.0042
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0168 0.2767 0.3542
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0168 0.2767 0.3542
Brugia malayi hypothetical protein 0.0209 0.4004 0.5126
Loa Loa (eye worm) hypothetical protein 0.0168 0.2767 0.3542
Loa Loa (eye worm) ACC-1 protein 0.0168 0.2767 0.3542
Brugia malayi Cation transporter family protein 0.0168 0.2767 0.3542
Echinococcus multilocularis nAChR subunit 0.0168 0.2767 0.2767
Loa Loa (eye worm) neuronal acetylcholine receptor protein 0.0078 0.0033 0.0042
Loa Loa (eye worm) hypothetical protein 0.0078 0.0033 0.0042
Loa Loa (eye worm) hypothetical protein 0.0078 0.0033 0.0042
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0168 0.2767 0.3755
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0266 0.5729 0.5729
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0168 0.2767 0.3542
Brugia malayi hypothetical protein 0.0078 0.0033 0.0042
Loa Loa (eye worm) hypothetical protein 0.0168 0.2767 0.3542
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0168 0.2767 0.3542
Brugia malayi excitatory GABA receptor EXP-1A 0.0168 0.2767 0.3542
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0335 0.781 1
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0091 0.0426 0.0578
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0091 0.0426 0.0546
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0335 0.781 0.781
Onchocerca volvulus Putative nachr subunit 0.0335 0.781 1
Echinococcus multilocularis glycine receptor subunit beta 0.0168 0.2767 0.2767
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0168 0.2767 0.2767
Onchocerca volvulus 0.0321 0.7367 0.943
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0335 0.781 0.781
Loa Loa (eye worm) GABA receptor subunit 0.0091 0.0426 0.0546
Loa Loa (eye worm) ACC-1 protein 0.0168 0.2767 0.3542
Loa Loa (eye worm) hypothetical protein 0.0091 0.0426 0.0546
Echinococcus granulosus jun protein 0.0266 0.5729 0.5729
Loa Loa (eye worm) hypothetical protein 0.0259 0.5509 0.7054
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0168 0.2767 0.3542
Loa Loa (eye worm) hypothetical protein 0.0168 0.2767 0.3542
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0335 0.781 0.781
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0321 0.7367 1
Loa Loa (eye worm) hypothetical protein 0.0168 0.2767 0.3542
Loa Loa (eye worm) hypothetical protein 0.0168 0.2767 0.3542
Loa Loa (eye worm) hypothetical protein 0.0168 0.2767 0.3542
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0168 0.2767 0.2767
Echinococcus granulosus glycine receptor subunit alpha 1 0.0168 0.2767 0.2767
Echinococcus multilocularis glycine receptor subunit beta 0.0168 0.2767 0.2767
Loa Loa (eye worm) hypothetical protein 0.0078 0.0033 0.0042
Echinococcus multilocularis gamma aminobutyric acid receptor subunit 0.0078 0.0033 0.0033

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0316 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 4.4668 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] 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
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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