Detailed information for compound 1400724

Basic information

Technical information
  • TDR Targets ID: 1400724
  • Name: 1-[(4-fluorophenyl)methyl]-4,5-dihydro-3H-1-b enzazepin-2-one
  • MW: 269.313 | Formula: C17H16FNO
  • H donors: 0 H acceptors: 1 LogP: 3.2 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)CN1C(=O)CCCc2c1cccc2
  • InChi: 1S/C17H16FNO/c18-15-10-8-13(9-11-15)12-19-16-6-2-1-4-14(16)5-3-7-17(19)20/h1-2,4,6,8-11H,3,5,7,12H2
  • InChiKey: UPTZVCOKJRDHQD-UHFFFAOYSA-N  

Network

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Synonyms

  • 1-(4-fluorobenzyl)-4,5-dihydro-3H-1-benzazepin-2-one
  • 1-(4-fluorobenzyl)-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one
  • MLS000721753
  • SMR000335224
  • ZINC01386947
  • Oprea1_515502
  • 11N-562S

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Plasmodium falciparum DNA gyrase subunit B 0.0247 0.4121 0.3378
Trichomonas vaginalis DNA topoisomerase II, putative 0.0111 0.1123 0.5
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0111 0.1123 1
Trypanosoma brucei DNA topoisomerase ii 0.0196 0.2998 1
Plasmodium vivax DNA gyrase subunit B, putative 0.0247 0.4121 0.3378
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0111 0.1123 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.3182 1
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0111 0.1123 0.5
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0143 0.1822 0.0788
Loa Loa (eye worm) TOPoisomerase family member 0.0111 0.1123 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0111 0.1123 0.5
Chlamydia trachomatis DNA gyrase subunit B 0.0247 0.4121 0.2419
Echinococcus granulosus geminin 0.0205 0.3182 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0196 0.2998 1
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0245 0.4073 1
Giardia lamblia DNA topoisomerase II 0.0103 0.0952 0.5
Entamoeba histolytica DNA topoisomerase II, putative 0.0111 0.1123 0.5
Echinococcus multilocularis geminin 0.0205 0.3182 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0196 0.2998 1
Brugia malayi Probable DNA topoisomerase II 0.0111 0.1123 1
Schistosoma mansoni hypothetical protein 0.0205 0.3182 1
Leishmania major mitochondrial DNA topoisomerase II 0.0196 0.2998 1
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0111 0.1123 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0037 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) 0.3264 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.3109 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) 3.5481 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) 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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