Detailed information for compound 516145

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 366.45 | Formula: C23H26O4
  • H donors: 1 H acceptors: 1 LogP: 4.86 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC1CCC2(CC1)OCCC(OO2)C(=C)c1ccc(cc1)c1ccccc1
  • InChi: 1S/C23H26O4/c1-17(18-7-9-20(10-8-18)19-5-3-2-4-6-19)22-13-16-25-23(27-26-22)14-11-21(24)12-15-23/h2-10,21-22,24H,1,11-16H2
  • InChiKey: JQLGGBVIFUGHKS-UHFFFAOYSA-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 ulcerans lipoprotein LpqF 0.0136 0.0602 0.0627
Entamoeba histolytica hypothetical protein 0.0036 0 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.006 0.0143 0.0422
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase 0.0183 0.0887 1
Mycobacterium ulcerans serine/threonine-protein kinase B PknB 0.017 0.0807 0.0856
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.0859 0.495 0.9593
Echinococcus granulosus lysine specific demethylase 5A 0.006 0.0143 0.1617
Echinococcus multilocularis Protein lozenge 0.0056 0.0118 0.133
Mycobacterium ulcerans hypoxanthine-guanine phosphoribosyltransferase Hpt 0.0183 0.0887 0.0946
Treponema pallidum penicillin-binding protein (pbp-2) 0.0992 0.5753 0.5735
Treponema pallidum hypothetical protein 0.017 0.0807 0.0768
Entamoeba histolytica hypothetical protein 0.0036 0 0.5
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.0402 0.2202 0.3782
Chlamydia trachomatis transglycolase/transpeptidase 0.1593 0.9372 1
Mycobacterium tuberculosis Probable conserved lipoprotein LpqF 0.0136 0.0602 0.1095
Mycobacterium leprae Probable penicillin-binding membrane protein PbpB 0.0426 0.2345 0.4032
Echinococcus multilocularis adenine phosphoribosyltransferase 0.0043 0.0042 0.047
Schistosoma mansoni Adenine phosphoribosyltransferase 0.0043 0.0042 0.047
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase, putative 0.0183 0.0887 1
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.1528 0.8976 1
Onchocerca volvulus 0.0183 0.0887 0.3509
Schistosoma mansoni jumonji/arid domain-containing protein 0.006 0.0143 0.1617
Leishmania major hypoxanthine-guanine phosphoribosyltransferase 0.0183 0.0887 1
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.0992 0.5753 0.6392
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.0402 0.2202 0.4221
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.0859 0.495 0.8594
Brugia malayi orotate phosphoribosyltransferase family protein 0.0043 0.0042 0.017
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0183 0.0887 1
Mycobacterium leprae Probable hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (IMP pho 0.014 0.0629 0.1028
Plasmodium vivax hypoxanthine-guanine phosphoribosyltransferase, putative 0.0183 0.0887 1
Mycobacterium tuberculosis Class a beta-lactamase BlaC 0.0283 0.1489 0.2829
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.0303 0.161 0.3064
Brugia malayi jmjC domain containing protein 0.006 0.0143 0.0585
Toxoplasma gondii hypoxanthine-xanthine-guanine phosphoribosyl transferase HXGPRT 0.0183 0.0887 1
Loa Loa (eye worm) hypothetical protein 0.0443 0.2451 1
Trichomonas vaginalis conserved hypothetical protein 0.0992 0.5753 1
Schistosoma mansoni jumonji domain containing protein 0.006 0.0143 0.1617
Echinococcus multilocularis uridine 5' monophosphate synthase 0.0043 0.0042 0.047
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0183 0.0887 1
Schistosoma mansoni orotidine 5'-phosphate decarboxylase 0.0043 0.0042 0.047
Mycobacterium tuberculosis Hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (imp pyrophosphor 0.014 0.0629 0.1147
Loa Loa (eye worm) runx1 0.0056 0.0118 0.0316
Loa Loa (eye worm) hypothetical protein 0.0443 0.2451 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.006 0.0143 0.1617
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0043 0.0042 0.047
Brugia malayi hypothetical protein 0.013 0.0566 0.2307
Mycobacterium tuberculosis Transmembrane serine/threonine-protein kinase B PknB (protein kinase B) (STPK B) 0.017 0.0807 0.1495
Trichomonas vaginalis hypoxanthine-guanine phosphoribosyltransferase, putative 0.0183 0.0887 0.148
Echinococcus granulosus adenine phosphoribosyltransferase 0.0043 0.0042 0.047
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0183 0.0887 1
Echinococcus granulosus uridine 5' monophosphate synthase 0.0043 0.0042 0.047
Entamoeba histolytica hypothetical protein 0.0036 0 0.5
Echinococcus granulosus hypoxanthine guanine phosphoribosyltransferase 0.0183 0.0887 1
Plasmodium falciparum hypoxanthine-guanine phosphoribosyltransferase 0.0183 0.0887 1
Echinococcus multilocularis lysine specific demethylase 5A 0.006 0.0143 0.1617
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.0992 0.5753 1
Mycobacterium ulcerans penicillin-binding lipoprotein 0.0402 0.2202 0.2417
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.0859 0.495 0.5493
Echinococcus multilocularis hypoxanthine guanine phosphoribosyltransferase 0.0183 0.0887 1
Leishmania major xanthine phosphoribosyltransferase 0.0183 0.0887 1
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0183 0.0887 1
Treponema pallidum penicillin-binding protein (pbp-1) 0.1593 0.9372 0.9369
Trypanosoma brucei beta lactamase 0.0136 0.0602 0.6628
Schistosoma mansoni jumonji/arid domain-containing protein 0.006 0.0143 0.1617
Echinococcus multilocularis hypoxanthine guanine phosphoribosyltransferase 0.0183 0.0887 1
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.0893 0.5158 1
Brugia malayi Adenine phosphoribosyltransferase 0.0043 0.0042 0.017
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0183 0.0887 1
Giardia lamblia Guanine phosphoribosyltransferase 0.0183 0.0887 1
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.1593 0.9372 1
Entamoeba histolytica hypothetical protein 0.0036 0 0.5
Mycobacterium leprae Probable transmembrane serine/threonine-protein kinase B PknB (protein kinase B) (STPK B) 0.017 0.0807 0.134
Schistosoma mansoni lozenge 0.0056 0.0118 0.133
Mycobacterium ulcerans penicillin-binding protein PbpA 0.0893 0.5158 0.5727
Onchocerca volvulus 0.0443 0.2451 1
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.0893 0.5158 0.8959
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase 0.0183 0.0887 1
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0183 0.0887 1
Brugia malayi hypothetical protein 0.0443 0.2451 1
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0043 0.0042 0.047
Loa Loa (eye worm) hypothetical protein 0.0339 0.1822 0.7389
Mycobacterium tuberculosis Probable penicillin-binding membrane protein PbpB 0.0426 0.2345 0.4501
Mycobacterium ulcerans class a beta-lactamase, BlaC 0.0283 0.1489 0.162
Mycobacterium leprae PROBABLE CONSERVED LIPOPROTEIN LPQF 0.0136 0.0602 0.0981
Brugia malayi jmjC domain containing protein 0.006 0.0143 0.0585
Schistosoma mansoni uracil phosphoribosyltransferase 0.0043 0.0042 0.047
Schistosoma mansoni Adenine phosphoribosyltransferase 0.0043 0.0042 0.047
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.006 0.0143 0.1617
Echinococcus granulosus hypoxanthine guanine phosphoribosyltransferase 0.0183 0.0887 1
Brugia malayi Phosphoribosyl transferase domain containing protein 0.0183 0.0887 0.3619

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 75.47 % Antimarial activity against multidrug resistant Plasmodium yoelii in Swiss mouse assessed as suppression of parasitaemia at 96 mg/kg, im after 4 days ChEMBL. 18054238
Activity (functional) = 75.47 % Antimarial activity against multidrug resistant Plasmodium yoelii in Swiss mouse assessed as suppression of parasitaemia at 96 mg/kg, im after 4 days ChEMBL. 18054238
Activity (functional) = 84.13 % Antimarial activity against multidrug resistant Plasmodium yoelii in Swiss mouse assessed as suppression of parasitaemia at 96 mg/kg, po after 4 days ChEMBL. 18054238
Activity (functional) = 84.13 % Antimarial activity against multidrug resistant Plasmodium yoelii in Swiss mouse assessed as suppression of parasitaemia at 96 mg/kg, po after 4 days ChEMBL. 18054238

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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