Detailed information for compound 1581835

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 330.219 | Formula: C17H16BrNO
  • H donors: 1 H acceptors: 1 LogP: 3.47 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1Cc2c(ccc(c2CCC1N)Br)c1ccccc1
  • InChi: 1S/C17H16BrNO/c18-15-8-6-12(11-4-2-1-3-5-11)14-10-17(20)16(19)9-7-13(14)15/h1-6,8,16H,7,9-10,19H2
  • InChiKey: XFZZDIHCNHYESF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Sus scrofa Aminopeptidase N Starlite/ChEMBL References
Mus musculus alanyl (membrane) aminopeptidase Starlite/ChEMBL References
Homo sapiens alanyl (membrane) aminopeptidase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Peptidase family M1 containing protein Get druggable targets OG5_127217 All targets in OG5_127217
Echinococcus multilocularis aminopeptidase N Get druggable targets OG5_127217 All targets in OG5_127217
Schistosoma japonicum ko:K01256 membrane alanyl aminopeptidase [EC3.4.11.2], putative Get druggable targets OG5_127217 All targets in OG5_127217
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127217 All targets in OG5_127217
Echinococcus granulosus aminopeptidase N Get druggable targets OG5_127217 All targets in OG5_127217
Onchocerca volvulus Get druggable targets OG5_127217 All targets in OG5_127217
Loa Loa (eye worm) peptidase family M1 containing protein Get druggable targets OG5_127217 All targets in OG5_127217
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127217 All targets in OG5_127217
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus puromycin sensitive aminopeptidase Aminopeptidase N   963 aa 975 aa 29.1 %
Echinococcus granulosus puromycin sensitive aminopeptidase alanyl (membrane) aminopeptidase 967 aa 976 aa 28.8 %
Echinococcus multilocularis puromycin sensitive aminopeptidase Aminopeptidase N   963 aa 981 aa 29.2 %
Echinococcus multilocularis puromycin sensitive aminopeptidase Aminopeptidase N   963 aa 988 aa 28.5 %
Echinococcus multilocularis puromycin sensitive aminopeptidase Aminopeptidase N   963 aa 981 aa 28.8 %
Echinococcus granulosus puromycin sensitive aminopeptidase alanyl (membrane) aminopeptidase 966 aa 979 aa 27.5 %
Onchocerca volvulus Aminopeptidase N   963 aa 893 aa 32.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi Aminopeptidase M1, putative 0.0126 0 0.5
Loa Loa (eye worm) peptidase family M1 containing protein 0.0347 0.7295 0.8549
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0126 0 0.5
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0126 0 0.5
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0126 0 0.5
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0126 0 0.5
Entamoeba histolytica aminopeptidase, putative 0.0126 0 0.5
Onchocerca volvulus 0.0429 1 1
Echinococcus granulosus aminopeptidase N 0.0429 1 1
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0126 0 0.5
Echinococcus multilocularis aminopeptidase N 0.0429 1 1
Trypanosoma brucei Aminopeptidase M1, putative 0.0126 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0303 0.5828 0.683
Loa Loa (eye worm) hypothetical protein 0.0385 0.8533 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0126 0 0.5
Trypanosoma brucei Aminopeptidase M1, putative 0.0126 0 0.5
Mycobacterium ulcerans aminopeptidase N PepN 0.0126 0 0.5
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0126 0 0.5
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0126 0 0.5
Trypanosoma cruzi aminopeptidase, putative 0.0126 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) Inhibition of APN-mediated HIF1alpha expression in human Caco2/TC7 cells at 0.1 to 1 uM after 48 hrs by Western blot analysis ChEMBL. 23428964
Inhibition (binding) Inhibition of MMP13 (unknown origin) up to 50 uM ChEMBL. 23428964
Inhibition (binding) Inhibition of MMP11 (unknown origin) up to 50 uM ChEMBL. 23428964
Inhibition (binding) Inhibition of MMP2 (unknown origin) up to 50 uM ChEMBL. 23428964
Inhibition (binding) Inhibition of MMP12 (unknown origin) up to 50 uM ChEMBL. 23428964
Inhibition (binding) Inhibition of APN-mediated mTOR expression in human Caco2/TC7 cells assessed as decrease in pS6RP level at 0.1 to 1 uM after 48 hrs by Western blot analysis ChEMBL. 23428964
Inhibition (binding) Inhibition of MMP9 (unknown origin) up to 50 uM ChEMBL. 23428964
Inhibition (functional) = 70 % Antimigratory activity against human HUVEC cells assessed as inhibition of VEGF-induced migration at 1 uM after 16 hrs by Boyden chamber assay ChEMBL. 23428964
Ki (binding) = 0.06 nM Inhibition of pig APN using L-leucine-p-nitroanilide as substrate measured every 10 mins for 2 hrs by spectrophotometric analysis ChEMBL. 23428964
Ki (binding) = 0.2 nM Inhibition of mouse APN using L-leucine-p-nitroanilide as substrate measured every 10 mins for 2 hrs by spectrophotometric analysis ChEMBL. 23428964
Ki (binding) = 0.35 nM Inhibition of human APN using L-leucine-p-nitroanilide as substrate measured every 10 mins for 2 hrs by spectrophotometric analysis ChEMBL. 23428964
MTD (ADMET) = 40 mg kg-1 Toxicity in ip dosed Swiss nude mouse administered once every 3 days 8 times measured up to 29 days ChEMBL. 23428964

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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