Detailed information for compound 146028

Basic information

Technical information
  • TDR Targets ID: 146028
  • Name: 1-(4-fluorophenyl)-3-[2-oxo-1-[[3-(propan-2-y lcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H -1-benzazepin-3-yl]urea
  • MW: 503.568 | Formula: C28H30FN5O3
  • H donors: 4 H acceptors: 3 LogP: 3.84 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(NC(=O)Nc1cccc(c1)CN1C(=O)C(CCc2c1cccc2)NC(=O)Nc1ccc(cc1)F)C
  • InChi: 1S/C28H30FN5O3/c1-18(2)30-27(36)32-23-8-5-6-19(16-23)17-34-25-9-4-3-7-20(25)10-15-24(26(34)35)33-28(37)31-22-13-11-21(29)12-14-22/h3-9,11-14,16,18,24H,10,15,17H2,1-2H3,(H2,30,32,36)(H2,31,33,37)
  • InChiKey: BRCLFLLOHDAGCV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(4-fluorophenyl)-3-[1-[[3-(isopropylcarbamoylamino)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]urea
  • 1-[3-[[3-[[(4-fluoroanilino)-oxomethyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-3-isopropylurea
  • 1-(4-fluorophenyl)-3-[1-[3-(isopropylcarbamoylamino)benzyl]-2-keto-4,5-dihydro-3H-1-benzazepin-3-yl]urea
  • 3-(4-fluorophenyl)-1-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea
  • 3-(4-fluorophenyl)-1-[1-[[3-(isopropylcarbamoylamino)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]urea
  • 3-(4-fluorophenyl)-1-[1-[[3-[[(isopropylamino)-oxomethyl]amino]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]urea
  • 3-(4-fluorophenyl)-1-[1-[3-(isopropylcarbamoylamino)benzyl]-2-keto-4,5-dihydro-3H-1-benzazepin-3-yl]urea

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens neuropeptide Y receptor Y1 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 follicle stimulating hormone receptor neuropeptide Y receptor Y1 384 aa 345 aa 22.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0206 0.7363 0.7357
Echinococcus multilocularis tar DNA binding protein 0.0068 0.1496 0.465
Loa Loa (eye worm) hypothetical protein 0.0141 0.4594 0.458
Brugia malayi RNA binding protein 0.0068 0.1496 0.1496
Schistosoma mansoni tar DNA-binding protein 0.0068 0.1496 0.1475
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0065 0.138 0.4283
Schistosoma mansoni tar DNA-binding protein 0.0068 0.1496 0.1475
Schistosoma mansoni tar DNA-binding protein 0.0068 0.1496 0.1475
Brugia malayi isocitrate dehydrogenase 0.0033 0.0025 0.0025
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0065 0.138 0.4283
Trypanosoma brucei PAB1-binding protein , putative 0.0051 0.0763 1
Loa Loa (eye worm) glutaminase 0.0268 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0206 0.7363 0.7357
Schistosoma mansoni hypothetical protein 0.0141 0.4594 0.458
Plasmodium falciparum ataxin-2 like protein, putative 0.0051 0.0763 1
Plasmodium vivax ataxin-2 like protein, putative 0.0051 0.0763 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0065 0.138 0.4283
Loa Loa (eye worm) hypothetical protein 0.0051 0.0763 0.0739
Loa Loa (eye worm) glutaminase 2 0.0268 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0108 0.3189 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0108 0.3189 1
Brugia malayi hypothetical protein 0.0051 0.0763 0.0763
Brugia malayi Calcitonin receptor-like protein seb-1 0.0206 0.7363 0.7363
Trypanosoma cruzi PAB1-binding protein , putative 0.0051 0.0763 1
Loa Loa (eye worm) RNA binding protein 0.0068 0.1496 0.1475
Echinococcus multilocularis GPCR, family 2 0.0065 0.138 0.4283
Loa Loa (eye worm) hypothetical protein 0.0102 0.297 0.2952
Brugia malayi TAR-binding protein 0.0068 0.1496 0.1496
Echinococcus granulosus tar DNA binding protein 0.0068 0.1496 0.465
Loa Loa (eye worm) TAR-binding protein 0.0068 0.1496 0.1475
Loa Loa (eye worm) latrophilin receptor protein 2 0.0065 0.138 0.1358
Schistosoma mansoni hypothetical protein 0.0065 0.138 0.1358
Brugia malayi latrophilin 2 splice variant baaae 0.0141 0.4594 0.4594
Echinococcus granulosus GPCR family 2 0.0065 0.138 0.4283
Mycobacterium ulcerans glutaminase 0.0268 1 0.5
Schistosoma mansoni tar DNA-binding protein 0.0068 0.1496 0.1475
Schistosoma mansoni hypothetical protein 0.0065 0.138 0.1358
Loa Loa (eye worm) hypothetical protein 0.0065 0.138 0.1358
Leishmania major hypothetical protein, conserved 0.0051 0.0763 1
Brugia malayi RNA recognition motif domain containing protein 0.0068 0.1496 0.1496
Plasmodium falciparum ataxin-2 like protein, putative 0.0051 0.0763 1
Brugia malayi Steroid receptor seven-up type 2 0.0108 0.3189 0.3189
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0065 0.138 0.4283
Loa Loa (eye worm) nuclear hormone receptor 0.0102 0.2944 0.2926
Schistosoma mansoni tar DNA-binding protein 0.0068 0.1496 0.1475
Trypanosoma cruzi PAB1-binding protein , putative 0.0051 0.0763 1
Schistosoma mansoni hypothetical protein 0.0065 0.138 0.1358
Schistosoma mansoni hypothetical protein 0.0065 0.138 0.1358
Toxoplasma gondii LsmAD domain-containing protein 0.0051 0.0763 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0068 0.1496 0.1475
Schistosoma mansoni glutaminase 0.0268 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0206 0.7363 0.7363
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0033 0.0025 0.5
Brugia malayi Latrophilin receptor protein 2 0.0065 0.138 0.138
Trichomonas vaginalis glutaminase, putative 0.0268 1 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0065 0.138 0.138
Brugia malayi Isocitrate dehydrogenase 0.0033 0.0025 0.0025

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 29 nM In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells ChEMBL. 10411482
Ki (binding) = 29 nM In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells ChEMBL. 10411482

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.

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