Detailed information for compound 1490288

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 554.429 | Formula: C28H28BrNO6
  • H donors: 2 H acceptors: 3 LogP: 3.54 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(OC)cc2c1[C@]1(O)[C@H](O)[C@@H]([C@H]([C@@]1(O2)c1ccc(cc1)Br)c1ccccc1)C(=O)N(C)C
  • InChi: 1S/C28H28BrNO6/c1-30(2)26(32)22-23(16-8-6-5-7-9-16)28(17-10-12-18(29)13-11-17)27(33,25(22)31)24-20(35-4)14-19(34-3)15-21(24)36-28/h5-15,22-23,25,31,33H,1-4H3/t22-,23-,25-,27+,28+/m1/s1
  • InChiKey: FJEAXHKGIMSRCN-GWNOIRNCSA-N  


Substructure search Similarity search

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
Mycobacterium tuberculosis Probable ubiquinol-cytochrome C reductase QcrB (cytochrome B subunit) 0.1939 0.5009 1
Loa Loa (eye worm) hypothetical protein 0.0417 0.0261 0.0261
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.1271 0.2926 1
Echinococcus multilocularis Dipeptidyl peptidase 9 0.1389 0.3292 0.3129
Plasmodium falciparum cytochrome b 0.0546 0.0663 1
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.3539 1 1
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.1389 0.3292 0.5
Echinococcus granulosus cytochrome B 0.0546 0.0663 0.0436
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.3539 1 1
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.1389 0.3292 0.5
Loa Loa (eye worm) hypothetical protein 0.0972 0.1991 0.1991
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.0409 0.0237 0.0237
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.3539 1 1
Brugia malayi hypothetical protein 0.0972 0.1991 0.1991
Mycobacterium leprae Probable Ubiquinol-cytochrome C reductase QcrB (cytochrome B subunit) 0.1939 0.5009 0.5
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.1389 0.3292 0.5
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.1389 0.3292 0.5
Loa Loa (eye worm) prolyl oligopeptidase 0.3539 1 1
Schistosoma mansoni cytochrome b 0.0546 0.0663 0.0663
Wolbachia endosymbiont of Brugia malayi cytochrome b subunit of the bc complex 0.0546 0.0663 1
Plasmodium vivax cytochrome b 0.0546 0.0663 1
Echinococcus granulosus Dipeptidyl peptidase 9 0.1389 0.3292 0.3129
Chlamydia trachomatis oxoacyl-ACP synthase III 0.0341 0.0023 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.1389 0.3292 0.5
Mycobacterium ulcerans ubiquinol-cytochrome C reductase QcrB 0.1939 0.5009 1
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.1389 0.3292 0.3292
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.3539 1 1
Brugia malayi prolyl oligopeptidase family protein 0.1389 0.3292 0.3292

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 4.5 nM Cytotoxicity against human HL60 cells after 72 hrs by MTS assay ChEMBL. 21142180
IC50 (functional) = 5.9 nM Cytotoxicity against human HCT116 cells after 72 hrs by MTS assay ChEMBL. 21142180
IC50 (functional) = 6.7 nM Cytotoxicity against human SKOV3 cells after 72 hrs by MTS assay ChEMBL. 21142180
IC50 (functional) = 7.2 nM Cytotoxicity against human PC3 cells after 72 hrs by MTS assay ChEMBL. 21142180
IC50 (functional) = 7.5 nM Cytotoxicity against human KB cells after 72 hrs by MTS assay ChEMBL. 21142180

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21142180

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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