Detailed information for compound 1021850

Basic information

Technical information
  • TDR Targets ID: 1021850
  • Name: 5-(5-methyl-2-oxo-5-thiophen-2-yl-1H-4,1-benz oxazepin-7-yl)-1H-pyrrole-2-carbonitrile
  • MW: 349.406 | Formula: C19H15N3O2S
  • H donors: 2 H acceptors: 2 LogP: 2.66 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc([nH]1)c1ccc2c(c1)C(C)(OCC(=O)N2)c1cccs1
  • InChi: 1S/C19H15N3O2S/c1-19(17-3-2-8-25-17)14-9-12(15-7-5-13(10-20)21-15)4-6-16(14)22-18(23)11-24-19/h2-9,21H,11H2,1H3,(H,22,23)
  • InChiKey: JCAYGZSCOFMVQK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-[5-methyl-2-oxo-5-(2-thienyl)-1H-4,1-benzoxazepin-7-yl]-1H-pyrrole-2-carbonitrile
  • 5-[2-keto-5-methyl-5-(2-thienyl)-1H-4,1-benzoxazepin-7-yl]-1H-pyrrole-2-carbonitrile

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens progesterone receptor 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
Loa Loa (eye worm) hypothetical protein 0.0041 0.4087 0.4413
Echinococcus granulosus zinc finger protein 0.002 0.0435 0.0578
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.0604 0.5
Loa Loa (eye worm) PHD-finger family protein 0.0021 0.0618 0.0667
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.3266 0.4334
Brugia malayi hypothetical protein 0.0036 0.3266 0.2833
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0061 0.7536 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.006 0.736 0.9766
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.3258 0.4323
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0.0604 0.5
Schistosoma mansoni zinc finger protein 0.002 0.0435 0.0546
Loa Loa (eye worm) bromodomain containing protein 0.0018 0.0106 0.0114
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.3266 0.4094
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0604 0.5
Entamoeba histolytica hypothetical protein 0.0036 0.3266 1
Schistosoma mansoni ap endonuclease 0.0021 0.0604 0.0757
Toxoplasma gondii aldehyde dehydrogenase 0.0061 0.7536 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0023 0.0947 0.1188
Schistosoma mansoni hypothetical protein 0.0036 0.3266 0.4094
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.006 0.736 0.9766
Entamoeba histolytica hypothetical protein 0.0036 0.3266 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0021 0.0604 0.5
Entamoeba histolytica hypothetical protein 0.0036 0.3266 1
Echinococcus multilocularis zinc finger protein 0.002 0.0435 0.0578
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0021 0.0604 0.0801
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.7536 1
Brugia malayi PHD-finger family protein 0.0025 0.1356 0.08
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0.0604 0.5
Schistosoma mansoni bromodomain containing protein 0.0063 0.7978 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.3258 0.4323
Echinococcus granulosus fetal alzheimer antigen falz 0.0023 0.0947 0.1257
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.3266 0.4334
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.7536 0.9446
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0021 0.0604 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.7536 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.9262 1
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.7536 0.9446
Loa Loa (eye worm) hypothetical protein 0.0038 0.3679 0.3972
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0061 0.7536 1
Entamoeba histolytica hypothetical protein 0.0036 0.3266 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0021 0.0604 0.0801
Brugia malayi Bromodomain containing protein 0.0038 0.3667 0.3259
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0061 0.7536 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0021 0.0604 0.5
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.0604 0.0652
Schistosoma mansoni ap endonuclease 0.0021 0.0604 0.0757
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.0604 0.5
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0023 0.0947 0.1257
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.7536 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.4417 0.4769
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0604 0.5
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0.0604 0.5
Schistosoma mansoni hypothetical protein 0.0021 0.0618 0.0774
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0061 0.7536 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 0.7 nM Activity at progesterone receptor assessed as alkaline phosphatase activity in human T47D cells ChEMBL. 18722119
IC50 (binding) = 3.8 nM Displacement of [3H]progesterone from progesterone receptor in human T47D cells ChEMBL. 18722119

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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