Detailed information for compound 1561591

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 405.286 | Formula: C19H21BrN2O3
  • H donors: 1 H acceptors: 2 LogP: 2.79 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)CN(C(=O)CCNC(=O)c1ccc(cc1)Br)C
  • InChi: 1S/C19H21BrN2O3/c1-22(13-14-4-3-5-17(12-14)25-2)18(23)10-11-21-19(24)15-6-8-16(20)9-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,21,24)
  • InChiKey: WBVVUFAYONZOJL-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
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No 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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0244 1 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.021 0.4129 0.3841
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0244 1 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0244 1 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0244 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.3131 0.2794
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0244 1 0.5
Toxoplasma gondii protein phosphatase 2B catalytic subunit, calcineurin family phosphatse superfamily protein 0.0189 0.0468 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0244 1 1
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0244 1 1
Leishmania major peptidylprolyl isomerase-like protein 0.0244 1 1
Schistosoma mansoni immunophilin 0.021 0.4129 0.3841
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0244 1 1
Schistosoma mansoni immunophilin 0.0244 1 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0244 1 1
Loa Loa (eye worm) FKBP5 protein 0.0244 1 1
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0244 1 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0244 1 0.5
Schistosoma mansoni immunophilin 0.0244 1 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0244 1 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0244 1 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0244 1 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0244 1 1
Loa Loa (eye worm) hypothetical protein 0.0189 0.0468 0.0468
Trichomonas vaginalis immunophilin, putative 0.0244 1 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.3131 0.2794
Echinococcus granulosus geminin 0.0205 0.3131 0.2794
Trichomonas vaginalis fk506-binding protein, putative 0.0244 1 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.021 0.4129 0.3841
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0244 1 0.5
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0244 1 0.5
Leishmania major fk506-binding protein 1-like protein 0.0244 1 1
Echinococcus multilocularis fk506 binding protein 0.0244 1 1
Loa Loa (eye worm) hypothetical protein 0.021 0.4129 0.4129
Echinococcus multilocularis geminin 0.0205 0.3131 0.2794
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0244 1 1
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0244 1 0.5
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0244 1 1
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0244 1 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0244 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1472 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 16.3601 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.5113 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) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) 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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