Detailed information for compound 1182681

Basic information

Technical information
  • TDR Targets ID: 1182681
  • Name: 3-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazep ine-1-carbonyl)phenyl]methyl]-1-(2-oxo-2-pipe ridin-1-ylethyl)urea
  • MW: 462.584 | Formula: C27H34N4O3
  • H donors: 2 H acceptors: 3 LogP: 3.37 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NCc1ccc(cc1C)C(=O)N1CCCCc2c1cccc2)NCC(=O)N1CCCCC1
  • InChi: 1S/C27H34N4O3/c1-20-17-22(26(33)31-16-8-5-10-21-9-3-4-11-24(21)31)12-13-23(20)18-28-27(34)29-19-25(32)30-14-6-2-7-15-30/h3-4,9,11-13,17H,2,5-8,10,14-16,18-19H2,1H3,(H2,28,29,34)
  • InChiKey: KJTNFYNMFKXQQM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]methyl]-1-[2-oxo-2-(1-piperidyl)ethyl]urea
  • 3-[[2-methyl-4-[oxo-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methyl]phenyl]methyl]-1-[2-oxo-2-(1-piperidyl)ethyl]urea
  • 1-(2-keto-2-piperidino-ethyl)-3-[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzyl]urea
  • 3-[[2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-ylcarbonyl)phenyl]methyl]-1-(2-oxo-2-piperidin-1-yl-ethyl)urea

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens arginine vasopressin receptor 2 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.0166 0.0166
Loa Loa (eye worm) hypothetical protein 0.0086 0.213 0.264
Brugia malayi MAP kinase sur-1 0.0053 0.1105 0.1109
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.0166 0.0166
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0024 0.0228 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0808 0.0808
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0024 0.0228 0.5
Schistosoma mansoni hypothetical protein 0.0035 0.0559 0.0559
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.1105 0.5
Onchocerca volvulus 0.0086 0.213 1
Loa Loa (eye worm) bromodomain containing protein 0.0017 0.0019 0.0023
Brugia malayi Bromodomain containing protein 0.0073 0.1752 0.1935
Loa Loa (eye worm) MH2 domain-containing protein 0.0123 0.3283 0.407
Echinococcus multilocularis GPCR, family 2 0.0035 0.0559 0.0559
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0057 0.1235 0.1274
Brugia malayi Calcitonin receptor-like protein seb-1 0.011 0.2879 0.3375
Schistosoma mansoni bromodomain containing protein 0.0062 0.1398 0.1398
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0058 0.129 0.129
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.094 0.094
Schistosoma mansoni serine/threonine protein kinase 0.0053 0.1105 0.1105
Brugia malayi Latrophilin receptor protein 2 0.0035 0.0559 0.041
Brugia malayi MH2 domain containing protein 0.0123 0.3283 0.389
Loa Loa (eye worm) hypothetical protein 0.0035 0.0559 0.0692
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0024 0.0228 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.094 0.0897
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.094 0.094
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0086 0.213 0.213
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.094 0.094
Echinococcus multilocularis survival motor neuron protein 1 0.0278 0.8066 0.8066
Echinococcus granulosus L aminoadipate semialdehyde 0.0086 0.213 0.213
Echinococcus multilocularis L aminoadipate semialdehyde 0.0086 0.213 0.213
Loa Loa (eye worm) hypothetical protein 0.0069 0.1623 0.2012
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0035 0.0559 0.041
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0053 0.1105 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0774 0.096
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0035 0.0559 0.0559
Loa Loa (eye worm) hypothetical protein 0.004 0.0716 0.0888
Brugia malayi hypothetical protein 0.0278 0.8066 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.011 0.2879 0.357
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.1105 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.0808 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0645 0.0799
Mycobacterium leprae conserved hypothetical protein 0.0024 0.0228 0.5
Schistosoma mansoni zinc finger protein 0.0019 0.0076 0.0076
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.094 0.094
Schistosoma mansoni survival motor neuron protein 0.0057 0.1235 0.1235
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0035 0.0571 0.0571
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0058 0.129 0.129
Echinococcus granulosus mitogen activated protein kinase 3 0.0053 0.1105 0.1105
Loa Loa (eye worm) transcription factor SMAD2 0.0123 0.3283 0.407
Schistosoma mansoni hypothetical protein 0.0075 0.1805 0.1805
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0053 0.1105 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.1105 0.5
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0086 0.213 0.2417
Echinococcus multilocularis mitogen activated protein kinase 3 0.0053 0.1105 0.1105
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0053 0.1105 1
Entamoeba histolytica hypothetical protein 0.0043 0.0808 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.094 0.094
Echinococcus granulosus GPCR family 2 0.0035 0.0559 0.0559
Entamoeba histolytica hypothetical protein 0.0043 0.0808 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0035 0.0559 0.0559
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.094 0.1165
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0024 0.0228 0.5
Loa Loa (eye worm) hypothetical protein 0.011 0.2879 0.357
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0053 0.1105 0.1371
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0808 0.0808
Brugia malayi hypothetical protein 0.0043 0.0808 0.0729
Loa Loa (eye worm) latrophilin receptor protein 2 0.0035 0.0559 0.0692
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0024 0.0228 0.5
Loa Loa (eye worm) PHD-finger family protein 0.002 0.0108 0.0134
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0053 0.1105 0.5
Schistosoma mansoni hypothetical protein 0.0057 0.1235 0.1235
Schistosoma mansoni hypothetical protein 0.0043 0.0808 0.0808
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0166 0.0166
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0035 0.0571 0.0571
Schistosoma mansoni hypothetical protein 0.0035 0.0559 0.0559
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0808 0.0808
Brugia malayi Bromodomain containing protein 0.0038 0.0643 0.0517
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0053 0.1105 0.5
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0024 0.0228 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.011 0.2879 0.3375
Loa Loa (eye worm) hypothetical protein 0.0278 0.8066 1
Trypanosoma brucei protein kinase, putative 0.0053 0.1105 1
Echinococcus granulosus mitogen activated protein kinase 0.0053 0.1105 0.1105
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0024 0.0228 0.5
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0024 0.0228 0.5
Giardia lamblia Kinase, CMGC MAPK 0.0053 0.1105 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0053 0.1105 0.5
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0053 0.1105 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0035 0.0559 0.0559
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.094 0.094
Brugia malayi latrophilin 2 splice variant baaae 0.0075 0.1805 0.2002
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.094 0.094
Echinococcus multilocularis mitogen activated protein kinase 0.0053 0.1105 0.1105
Echinococcus granulosus survival motor neuron protein 1 0.0278 0.8066 0.8066
Echinococcus multilocularis zinc finger protein 0.0019 0.0076 0.0076
Schistosoma mansoni hypothetical protein 0.0035 0.0559 0.0559
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0035 0.0559 0.0559
Schistosoma mansoni hypothetical protein 0.002 0.0108 0.0108
Loa Loa (eye worm) hypothetical protein 0.0075 0.1805 0.2238
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.1105 0.5
Echinococcus granulosus zinc finger protein 0.0019 0.0076 0.0076
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0053 0.1105 1
Entamoeba histolytica hypothetical protein 0.0043 0.0808 1
Schistosoma mansoni hypothetical protein 0.0035 0.0559 0.0559

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 150 nM Agonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP level by CRE-luciferase reporter gene assay ChEMBL. 19053774

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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