Detailed information for compound 1874153

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 356.217 | Formula: C17H14BrN3O
  • H donors: 2 H acceptors: 2 LogP: 4.1 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: N/N=C(/c1c(O)nc2c(c1c1ccccc1)cc(cc2)Br)\C
  • InChi: 1S/C17H14BrN3O/c1-10(21-19)15-16(11-5-3-2-4-6-11)13-9-12(18)7-8-14(13)20-17(15)22/h2-9H,19H2,1H3,(H,20,22)/b21-10+
  • InChiKey: VEYLEJHLEIWGBG-UFFVCSGVSA-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
Homo sapiens Rap guanine nucleotide exchange factor (GEF) 3 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi N-terminal motif family protein Get druggable targets OG5_131726 All targets in OG5_131726
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131726 All targets in OG5_131726
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog Get druggable targets OG5_131726 All targets in OG5_131726
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) prolyl oligopeptidase 0.2084 1 1
Brugia malayi hypothetical protein 0.0536 0.2531 0.2531
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0165 0.0745 0.0745
Toxoplasma gondii prolyl endopeptidase 0.0165 0.0745 0.2239
Loa Loa (eye worm) hypothetical protein 0.0165 0.0745 0.0745
Loa Loa (eye worm) hypothetical protein 0.0165 0.0745 0.0745
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0165 0.0745 0.0745
Brugia malayi prolyl oligopeptidase family protein 0.0165 0.0745 0.0745
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0701 0.3328 0.3328
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0165 0.0745 0.0745
Toxoplasma gondii hypothetical protein 0.0165 0.0745 0.2239
Loa Loa (eye worm) hypothetical protein 0.0218 0.1 0.1
Plasmodium vivax hypothetical protein, conserved 0.0165 0.0745 0.5
Brugia malayi prolyl oligopeptidase family protein 0.0701 0.3328 0.3328
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.2084 1 1
Giardia lamblia Alanyl dipeptidyl peptidase 0.0165 0.0745 0.5
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0701 0.3328 1
Entamoeba histolytica hypothetical protein, conserved 0.0165 0.0745 0.5
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0165 0.0745 0.5
Entamoeba histolytica prolyl oligopeptidase family protein 0.0165 0.0745 0.5
Loa Loa (eye worm) hypothetical protein 0.0165 0.0745 0.0745
Giardia lamblia Alanyl dipeptidyl peptidase 0.0165 0.0745 0.5
Entamoeba histolytica prolyl oligopeptidase family protein 0.0165 0.0745 0.5
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0165 0.0745 0.0745
Onchocerca volvulus Prolyl endopeptidase homolog 0.0165 0.0745 0.0745
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0218 0.1 0.1
Echinococcus granulosus acylamino acid releasing enzyme 0.0165 0.0745 0.0745
Loa Loa (eye worm) hypothetical protein 0.0536 0.2531 0.2531
Trichomonas vaginalis conserved hypothetical protein 0.0165 0.0745 0.5
Mycobacterium tuberculosis Probable peptidase 0.0165 0.0745 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0701 0.3328 1
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0165 0.0745 0.5
Entamoeba histolytica prolyl oligopeptidase family protein 0.0165 0.0745 0.5
Plasmodium falciparum peptidase, putative 0.0165 0.0745 0.5
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0701 0.3328 1
Toxoplasma gondii acylaminoacyl-peptidase, putative 0.0165 0.0745 0.2239
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0701 0.3328 1
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0165 0.0745 0.5
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0701 0.3328 1
Brugia malayi prolyl oligopeptidase family protein 0.0165 0.0745 0.0745
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.2084 1 1
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0165 0.0745 0.5
Echinococcus multilocularis acylamino acid releasing enzyme 0.0165 0.0745 0.0745
Echinococcus multilocularis prolyl endopeptidase 0.0165 0.0745 0.0745
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0701 0.3328 0.3328
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0165 0.0745 0.5
Brugia malayi N-terminal motif family protein 0.0218 0.1 0.1
Echinococcus granulosus Dipeptidyl peptidase 9 0.0701 0.3328 0.3328
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0701 0.3328 1
Loa Loa (eye worm) prolyl oligopeptidase 0.0165 0.0745 0.0745
Echinococcus granulosus prolyl endopeptidase 0.0165 0.0745 0.0745
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0165 0.0745 0.5
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0165 0.0745 0.5
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.2084 1 1
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.2084 1 1
Brugia malayi prolyl oligopeptidase family protein 0.0165 0.0745 0.0745

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.8184 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 18.526 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 (binding) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) 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
Homo sapiens 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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