Detailed information for compound 451071

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 398.25 | Formula: C20H16BrNO3
  • H donors: 1 H acceptors: 2 LogP: 3.78 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1cccc(c1)NC1C2=C(OC1(C)C)c1c(C(=O)C2=O)cccc1
  • InChi: 1S/C20H16BrNO3/c1-20(2)19(22-12-7-5-6-11(21)10-12)15-17(24)16(23)13-8-3-4-9-14(13)18(15)25-20/h3-10,19,22H,1-2H3
  • InChiKey: PFHAEVXPNYSBLT-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Echinococcus granulosus gamma secretase subunit aph 1 0.5505 1 1
Trypanosoma cruzi Aph-1 protein, putative 0.2145 0.3816 1
Entamoeba histolytica presenilin 1 peptidase, putative 0.0204 0.0243 0.5
Echinococcus granulosus presenilin enhancer 2 0.0191 0.022 0.017
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.5505 1 1
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0204 0.0243 1
Echinococcus granulosus presenilin 0.0204 0.0243 0.0193
Leishmania major presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative 0.0204 0.0243 0.5
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0204 0.0243 1
Loa Loa (eye worm) gamma-secretase subunit pen-2 0.0191 0.022 0.022
Brugia malayi Presenilin family protein 0.0204 0.0243 0.0243
Trypanosoma cruzi Aph-1 protein, putative 0.2145 0.3816 1
Echinococcus multilocularis presenilin enhancer 2 0.0191 0.022 0.017
Trypanosoma brucei Aph-1 protein, putative 0.2145 0.3816 1
Brugia malayi gamma-secretase subunit pen-2 0.0191 0.022 0.022
Schistosoma mansoni subfamily A22A unassigned peptidase (A22 family) 0.0204 0.0243 0.0193
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0204 0.0243 1
Brugia malayi hypothetical protein 0.0099 0.0051 0.0051
Echinococcus multilocularis presenilin 0.0204 0.0243 0.0193
Echinococcus multilocularis gamma secretase subunit aph 1 0.5505 1 1
Loa Loa (eye worm) hypothetical protein 0.0099 0.0051 0.0051
Brugia malayi hypothetical protein 0.0099 0.0051 0.0051
Schistosoma mansoni gamma-secretase subunit aph-1 0.5505 1 1
Toxoplasma gondii hypothetical protein 0.0071 0 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (ADMET) > 200 ug ml-1 Toxicity assessed as hemolytic activity against mouse erythrocyte ChEMBL. 17827021
IC50 (functional) = 0.2 ug ml-1 Cytotoxicity against human MDA-MB-435 cells after 72 hrs by MTT assay ChEMBL. 17827021
IC50 (functional) = 0.2 ug ml-1 Cytotoxicity against human MDA-MB-435 cells after 72 hrs by MTT assay ChEMBL. 17827021
IC50 (ADMET) = 0.46 ug ml-1 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay ChEMBL. 17827021
IC50 (ADMET) = 0.46 ug ml-1 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay ChEMBL. 17827021
IC50 (functional) = 0.48 ug ml-1 Cytotoxicity against mouse B16 cells after 72 hrs by MTT assay ChEMBL. 17827021
IC50 (functional) = 0.48 ug ml-1 Cytotoxicity against mouse B16 cells after 72 hrs by MTT assay ChEMBL. 17827021
IC50 (functional) = 0.5 ug ml-1 Cytotoxicity against human HL60 cells after 72 hrs by MTT assay ChEMBL. 17827021
IC50 (functional) = 0.5 ug ml-1 Cytotoxicity against human HL60 cells after 72 hrs by MTT assay ChEMBL. 17827021
IC50 (functional) = 0.7 ug ml-1 Cytotoxicity against human HCT8 cells after 72 hrs by MTT assay ChEMBL. 17827021
IC50 (functional) = 0.7 ug ml-1 Cytotoxicity against human HCT8 cells after 72 hrs by MTT assay ChEMBL. 17827021
IC50 (functional) = 0.93 ug ml-1 Cytotoxicity against human SF295 cells after 72 hrs by MTT assay ChEMBL. 17827021
IC50 (functional) = 0.93 ug ml-1 Cytotoxicity against human SF295 cells after 72 hrs by MTT assay ChEMBL. 17827021
IC50 (ADMET) = 1.02 ug ml-1 Cytotoxicity against mouse L929 cells after 72 hrs by MTT assay ChEMBL. 17827021
IC50 (ADMET) = 1.02 ug ml-1 Cytotoxicity against mouse L929 cells after 72 hrs by MTT assay ChEMBL. 17827021
IC50 (functional) = 140.8 uM Trypanocidal activity against Trypanosoma cruzi Y blood stream trypomastigotes after 24 hrs ChEMBL. 18378461

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 17827021
Homo sapiens ChEMBL23 17827021

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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