Detailed information for compound 933247

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 394.417 | Formula: C23H22O6
  • H donors: 0 H acceptors: 2 LogP: 3.62 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)/C=C/C(=O)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(=O)C2)Cc1ccccc1
  • InChi: 1S/C23H22O6/c1-26-17-10-7-15(8-11-17)9-12-20(24)28-22-18(13-16-5-3-2-4-6-16)27-19-14-21(25)29-23(19)22/h2-12,18-19,22-23H,13-14H2,1H3/b12-9+/t18-,19-,22+,23+/m1/s1
  • InChiKey: RCTXRQAKSGSZFR-JMBODPFDSA-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
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0042 0.1033 0.1033
Trypanosoma brucei methionine aminopeptidase 2, putative 0.0042 0.1033 0.1033
Entamoeba histolytica methionine aminopeptidase, putative 0.0042 0.1033 1
Echinococcus multilocularis vesicular acetylcholine transporter 0.0218 0.5946 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1137 0.1913
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1137 0.1913
Mycobacterium ulcerans dipeptidase PepE 0.0005 0 0.5
Echinococcus granulosus vesicular acetylcholine transporter 0.0218 0.5946 1
Mycobacterium tuberculosis Dipeptidase PepE 0.0005 0 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0042 0.1033 1
Treponema pallidum methionine aminopeptidase (map) 0.0005 0 0.5
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0218 0.5946 1
Trypanosoma brucei C-8 sterol isomerase, putative 0.0364 1 1
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M) 0.0005 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0364 1 1
Mycobacterium leprae Probable cytoplasmic peptidase PepQ 0.0005 0 0.5
Toxoplasma gondii methionine aminopeptidase 2, putative 0.0042 0.1033 1
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0042 0.1033 0.1033
Chlamydia trachomatis methionine aminopeptidase 0.0005 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0186 0.504 0.504
Mycobacterium ulcerans aminopeptidase 0.0005 0 0.5
Chlamydia trachomatis aminopeptidase P 0.0005 0 0.5
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP) 0.0005 0 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0042 0.1033 1
Brugia malayi initiation factor 2-associated protein. 0.0042 0.1033 0.1033
Plasmodium falciparum methionine aminopeptidase 2 0.0042 0.1033 1
Echinococcus multilocularis methionyl aminopeptidase 2 0.0042 0.1033 0.1737
Wolbachia endosymbiont of Brugia malayi methionine aminopeptidase 0.0005 0 0.5
Wolbachia endosymbiont of Brugia malayi Xaa-Pro aminopeptidase 0.0005 0 0.5
Mycobacterium tuberculosis Probable cytoplasmic peptidase PepQ 0.0005 0 0.5
Mycobacterium tuberculosis Methionine aminopeptidase MapA (map) (peptidase M) (MetAP) 0.0005 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1137 0.1913
Echinococcus granulosus methionyl aminopeptidase 2 0.0042 0.1033 0.1737
Mycobacterium tuberculosis Methionine aminopeptidase MapB (map) (peptidase M) 0.0005 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.1137 0.1913
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0042 0.1033 1
Schistosoma mansoni methionyl aminopeptidase 2 (M24 family) 0.0042 0.1033 0.1737
Brugia malayi vesicular acetylcholine transporter unc-17 0.0218 0.5946 0.5946
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.1137 0.1913
Giardia lamblia Methionine aminopeptidase 0.0042 0.1033 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0042 0.1033 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.1137 0.1913
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0364 1 1
Mycobacterium ulcerans methionine aminopeptidase 0.0005 0 0.5
Mycobacterium ulcerans methionine aminopeptidase MapB 0.0005 0 0.5
Treponema pallidum aminopeptidase P 0.0005 0 0.5
Schistosoma mansoni vesicular acetylcholine transporter 0.0218 0.5946 1
Leishmania major methionine aminopeptidase 2, putative 0.0042 0.1033 0.1033
Loa Loa (eye worm) initiation factor 2-associated protein 0.0042 0.1033 0.1033
Mycobacterium ulcerans cytoplasmic peptidase PepQ 0.0005 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.1137 0.1913
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.1137 0.1137
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.1137 0.1137
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0218 0.5946 0.5946
Trypanosoma brucei metallo-peptidase, Clan MG, Family M24 0.0042 0.1033 0.1033
Onchocerca volvulus Methionine aminopeptidase 2 homolog 0.0042 0.1033 0.1737
Plasmodium vivax methionine aminopeptidase 2, putative 0.0042 0.1033 1
Leishmania major C-8 sterol isomerase-like protein 0.0364 1 1
Mycobacterium ulcerans dipeptidase 0.0005 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.02 uM Cytotoxicity against human K562 cells after 72 hrs by MTT assay ChEMBL. 25259516
IC50 (functional) = 60.96 uM Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay ChEMBL. 25259516

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 25259516

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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