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
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
Schistosoma mansoni jumonji/arid domain-containing protein 0.006 0.0143 0.1617
Onchocerca volvulus 0.0183 0.0887 0.3509
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.1528 0.8976 1
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase, putative 0.0183 0.0887 1
Schistosoma mansoni Adenine phosphoribosyltransferase 0.0043 0.0042 0.047
Mycobacterium leprae Probable penicillin-binding membrane protein PbpB 0.0426 0.2345 0.4032
Echinococcus multilocularis adenine phosphoribosyltransferase 0.0043 0.0042 0.047
Mycobacterium tuberculosis Probable conserved lipoprotein LpqF 0.0136 0.0602 0.1095
Chlamydia trachomatis transglycolase/transpeptidase 0.1593 0.9372 1
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.0402 0.2202 0.3782
Entamoeba histolytica hypothetical protein 0.0036 0 0.5
Treponema pallidum penicillin-binding protein (pbp-2) 0.0992 0.5753 0.5735
Mycobacterium ulcerans hypoxanthine-guanine phosphoribosyltransferase Hpt 0.0183 0.0887 0.0946
Treponema pallidum hypothetical protein 0.017 0.0807 0.0768
Echinococcus multilocularis Protein lozenge 0.0056 0.0118 0.133
Echinococcus granulosus lysine specific demethylase 5A 0.006 0.0143 0.1617
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.0859 0.495 0.9593
Mycobacterium ulcerans serine/threonine-protein kinase B PknB 0.017 0.0807 0.0856
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase 0.0183 0.0887 1
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
Plasmodium falciparum hypoxanthine-guanine phosphoribosyltransferase 0.0183 0.0887 1
Echinococcus granulosus 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 adenine phosphoribosyltransferase 0.0043 0.0042 0.047
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0183 0.0887 1
Trichomonas vaginalis hypoxanthine-guanine phosphoribosyltransferase, putative 0.0183 0.0887 0.148
Mycobacterium tuberculosis Transmembrane serine/threonine-protein kinase B PknB (protein kinase B) (STPK B) 0.017 0.0807 0.1495
Brugia malayi hypothetical protein 0.013 0.0566 0.2307
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0043 0.0042 0.047
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.006 0.0143 0.1617
Loa Loa (eye worm) hypothetical protein 0.0443 0.2451 1
Loa Loa (eye worm) runx1 0.0056 0.0118 0.0316
Mycobacterium tuberculosis Hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (imp pyrophosphor 0.014 0.0629 0.1147
Schistosoma mansoni orotidine 5'-phosphate decarboxylase 0.0043 0.0042 0.047
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0183 0.0887 1
Echinococcus multilocularis uridine 5' monophosphate synthase 0.0043 0.0042 0.047
Loa Loa (eye worm) hypothetical protein 0.0443 0.2451 1
Schistosoma mansoni jumonji domain containing protein 0.006 0.0143 0.1617
Trichomonas vaginalis conserved hypothetical protein 0.0992 0.5753 1
Toxoplasma gondii hypoxanthine-xanthine-guanine phosphoribosyl transferase HXGPRT 0.0183 0.0887 1
Brugia malayi jmjC domain containing protein 0.006 0.0143 0.0585
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
Plasmodium vivax 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
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0183 0.0887 1
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.0859 0.495 0.8594
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.0402 0.2202 0.4221
Brugia malayi orotate phosphoribosyltransferase family protein 0.0043 0.0042 0.017
Giardia lamblia Guanine phosphoribosyltransferase 0.0183 0.0887 1
Schistosoma mansoni 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
Echinococcus multilocularis hypoxanthine guanine phosphoribosyltransferase 0.0183 0.0887 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.006 0.0143 0.1617
Trypanosoma brucei beta lactamase 0.0136 0.0602 0.6628
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0183 0.0887 1
Treponema pallidum penicillin-binding protein (pbp-1) 0.1593 0.9372 0.9369
Leishmania major xanthine phosphoribosyltransferase 0.0183 0.0887 1
Echinococcus multilocularis hypoxanthine guanine phosphoribosyltransferase 0.0183 0.0887 1
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.0859 0.495 0.5493
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
Echinococcus multilocularis lysine specific demethylase 5A 0.006 0.0143 0.1617
Brugia malayi Phosphoribosyl transferase domain containing protein 0.0183 0.0887 0.3619
Echinococcus granulosus hypoxanthine guanine phosphoribosyltransferase 0.0183 0.0887 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.006 0.0143 0.1617
Schistosoma mansoni Adenine phosphoribosyltransferase 0.0043 0.0042 0.047
Brugia malayi jmjC domain containing protein 0.006 0.0143 0.0585
Schistosoma mansoni uracil phosphoribosyltransferase 0.0043 0.0042 0.047
Mycobacterium leprae PROBABLE CONSERVED LIPOPROTEIN LPQF 0.0136 0.0602 0.0981
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
Loa Loa (eye worm) hypothetical protein 0.0339 0.1822 0.7389
Brugia malayi hypothetical protein 0.0443 0.2451 1
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0043 0.0042 0.047
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0183 0.0887 1
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase 0.0183 0.0887 1
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.0893 0.5158 0.8959
Onchocerca volvulus 0.0443 0.2451 1
Mycobacterium ulcerans penicillin-binding protein PbpA 0.0893 0.5158 0.5727
Schistosoma mansoni lozenge 0.0056 0.0118 0.133
Mycobacterium leprae Probable transmembrane serine/threonine-protein kinase B PknB (protein kinase B) (STPK B) 0.017 0.0807 0.134
Entamoeba histolytica hypothetical protein 0.0036 0 0.5
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.1593 0.9372 1

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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