Detailed information for compound 1308012

Basic information

Technical information
  • TDR Targets ID: 1308012
  • Name: 2-(azepan-1-yl)-N-(4-bromo-2-nitrophenyl)acet amide
  • MW: 356.215 | Formula: C14H18BrN3O3
  • H donors: 1 H acceptors: 3 LogP: 3.44 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1[N+](=O)[O-])Br)CN1CCCCCC1
  • InChi: 1S/C14H18BrN3O3/c15-11-5-6-12(13(9-11)18(20)21)16-14(19)10-17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8,10H2,(H,16,19)
  • InChiKey: RHTUQQMQAVBSGS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(azepan-1-yl)-N-(4-bromo-2-nitro-phenyl)acetamide
  • 2-(1-azepanyl)-N-(4-bromo-2-nitrophenyl)acetamide
  • 2-(azepan-1-yl)-N-(4-bromo-2-nitro-phenyl)ethanamide
  • STK244397
  • MLS001008044
  • SMR000498014

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B 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) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0046 0.2083 0.2083
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.4168 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.5245 0.5245
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0537 0.1287
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 1 1
Schistosoma mansoni zinc finger protein 0.0024 0.0247 0.0546
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.4168 1
Echinococcus granulosus zinc finger protein 0.0024 0.0247 0.0592
Brugia malayi Bromodomain containing protein 0.0046 0.2076 0.1417
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.035 0.035
Schistosoma mansoni bromodomain containing protein 0.0076 0.4517 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.1845 0.4427
Echinococcus multilocularis zinc finger protein 0.0024 0.0247 0.0592
Loa Loa (eye worm) hypothetical protein 0.0049 0.2314 0.2314
Brugia malayi Bromodomain containing protein 0.0091 0.5663 0.5302
Loa Loa (eye worm) transcription factor SMAD2 0.0144 1 1
Schistosoma mansoni hypothetical protein 0.0025 0.035 0.0774
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0537 0.1188
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.1845 0.4427
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0537 0.1287
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.006 0.006
Loa Loa (eye worm) hypothetical protein 0.0052 0.2501 0.2501

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 10.4179 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) 15.8489 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 21.3313 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 50.1187 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
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] 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

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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