Detailed information for compound 1830096

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 547.397 | Formula: C28H23BrN2O5
  • H donors: 2 H acceptors: 2 LogP: 5.24 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc2c(c1)c(CCNC(=O)c1cc(=O)c3c(o1)ccc(c3)OCc1ccc(cc1)Br)c[nH]2
  • InChi: 1S/C28H23BrN2O5/c1-34-20-6-8-24-22(12-20)18(15-31-24)10-11-30-28(33)27-14-25(32)23-13-21(7-9-26(23)36-27)35-16-17-2-4-19(29)5-3-17/h2-9,12-15,31H,10-11,16H2,1H3,(H,30,33)
  • InChiKey: TZPQAJICYCJLLD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATP-binding cassette, sub-family G (WHITE), member 2 (Junior blood group) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans potential ABC family transporter similar to S. cerevisiae YNR070W Get druggable targets OG5_126574 All targets in OG5_126574
Schistosoma mansoni hypothetical protein Get druggable targets OG5_126574 All targets in OG5_126574
Leishmania donovani ATP-binding cassette protein subfamily G, member 4, putative Get druggable targets OG5_126574 All targets in OG5_126574
Echinococcus multilocularis ATP binding cassette sub family G Get druggable targets OG5_126574 All targets in OG5_126574
Candida albicans similar to S. cerevisiae PDR5 (YOR153W) Get druggable targets OG5_126574 All targets in OG5_126574
Candida albicans similar to S. cerevisiae PDR5 (YOR153W) Get druggable targets OG5_126574 All targets in OG5_126574
Echinococcus multilocularis ATP binding cassette sub family G Get druggable targets OG5_126574 All targets in OG5_126574
Toxoplasma gondii ATP-binding cassette G family transporter ABCG84 Get druggable targets OG5_126574 All targets in OG5_126574
Leishmania infantum ATP-binding cassette protein subfamily G, member 4, putative Get druggable targets OG5_126574 All targets in OG5_126574
Candida albicans multidrug resistance protein CDR1 originally isolated by ability to functionally substitute for S. cerevisiae PDR5 (YOR153W) ABC Get druggable targets OG5_126574 All targets in OG5_126574
Trypanosoma brucei ATP-binding cassette protein, putative Get druggable targets OG5_126574 All targets in OG5_126574
Schistosoma japonicum ko:K05681 ATP-binding cassette, subfamily G (WHITE), member 2, putative Get druggable targets OG5_126574 All targets in OG5_126574
Leishmania major ATP-binding cassette protein subfamily G, member 6, putative Get druggable targets OG5_126574 All targets in OG5_126574
Trypanosoma cruzi ABC transporter, putative Get druggable targets OG5_126574 All targets in OG5_126574
Cryptosporidium hominis ABC transporter protein Get druggable targets OG5_126574 All targets in OG5_126574
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein Get druggable targets OG5_126574 All targets in OG5_126574
Leishmania braziliensis ABC transporter, putative Get druggable targets OG5_126574 All targets in OG5_126574
Schistosoma mansoni ABC transporter Get druggable targets OG5_126574 All targets in OG5_126574
Entamoeba histolytica ABC transporter, putative Get druggable targets OG5_126574 All targets in OG5_126574
Candida albicans similar to N terminus of CaP19.6000 multidrug resistance transporter CDR1 Get druggable targets OG5_126574 All targets in OG5_126574
Plasmodium berghei ABC transporter G family member 2, putative Get druggable targets OG5_126574 All targets in OG5_126574
Candida albicans potential ABC transporter similar to S. cerevisiae YOL075C Get druggable targets OG5_126574 All targets in OG5_126574
Trypanosoma brucei gambiense ABC transporter, putative Get druggable targets OG5_126574 All targets in OG5_126574
Plasmodium knowlesi ABC transporter G family member 2, putative Get druggable targets OG5_126574 All targets in OG5_126574
Leishmania mexicana ABC transporter, putative Get druggable targets OG5_126574 All targets in OG5_126574
Candida albicans N terminal 2/3 of Opaque-specific ABC transporter Get druggable targets OG5_126574 All targets in OG5_126574
Candida albicans multidrug resistance protein CDR1 originally isolated by ability to functionally substitute for S. cerevisiae PDR5 (YOR153W) ABC Get druggable targets OG5_126574 All targets in OG5_126574
Echinococcus granulosus ATP binding cassette sub family G Get druggable targets OG5_126574 All targets in OG5_126574
Schistosoma japonicum ATP-binding cassette sub-family G member 1, putative Get druggable targets OG5_126574 All targets in OG5_126574
Plasmodium vivax ABC transporter G family member 2, putative Get druggable targets OG5_126574 All targets in OG5_126574
Loa Loa (eye worm) ABC transporter Get druggable targets OG5_126574 All targets in OG5_126574
Candida albicans identical to C terminus of nonallelic CaP19.919 Get druggable targets OG5_126574 All targets in OG5_126574
Trypanosoma congolense ABC transporter, putative Get druggable targets OG5_126574 All targets in OG5_126574
Trypanosoma cruzi ATP-binding cassette protein, putative Get druggable targets OG5_126574 All targets in OG5_126574
Leishmania braziliensis ATP-binding cassette protein, putative Get druggable targets OG5_126574 All targets in OG5_126574
Brugia malayi ABC transporter family protein Get druggable targets OG5_126574 All targets in OG5_126574
Mycobacterium tuberculosis Probable conserved transmembrane ATP-binding protein ABC transporter Get druggable targets OG5_126574 All targets in OG5_126574
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein Get druggable targets OG5_126574 All targets in OG5_126574
Candida albicans potential ABC transporter similar to S. cerevisiae YOL075C Get druggable targets OG5_126574 All targets in OG5_126574
Trypanosoma brucei ABC transporter, putative Get druggable targets OG5_126574 All targets in OG5_126574
Echinococcus granulosus ATP binding cassette sub family G Get druggable targets OG5_126574 All targets in OG5_126574
Leishmania major ATP-binding cassette protein subfamily G, member 4, putative Get druggable targets OG5_126574 All targets in OG5_126574
Plasmodium falciparum ABC transporter G family member 2 Get druggable targets OG5_126574 All targets in OG5_126574
Echinococcus multilocularis ATP binding cassette sub family G Get druggable targets OG5_126574 All targets in OG5_126574
Cryptosporidium parvum ABC transporter, AAA domain Get druggable targets OG5_126574 All targets in OG5_126574
Neospora caninum hypothetical protein Get druggable targets OG5_126574 All targets in OG5_126574
Echinococcus granulosus ATP binding cassette sub family G Get druggable targets OG5_126574 All targets in OG5_126574
Candida albicans potential ABC transporter whose deletion does not affect fluconazole resistance Get druggable targets OG5_126574 All targets in OG5_126574
Trypanosoma brucei gambiense ATP-binding cassette protein, putative Get druggable targets OG5_126574 All targets in OG5_126574
Candida albicans multidrug resistance ABC transporter similar to S. cerevisiae PDR5 (YOR153W) Get druggable targets OG5_126574 All targets in OG5_126574
Candida albicans N terminal 2/3 of Opaque-specific ABC transporter Get druggable targets OG5_126574 All targets in OG5_126574
Candida albicans similar to N terminus of CaP19.6000 multidrug resistance transporter CDR1 Get druggable targets OG5_126574 All targets in OG5_126574
Candida albicans potential ABC family transporter similar to S. cerevisiae YNR070W Get druggable targets OG5_126574 All targets in OG5_126574
Schistosoma mansoni ATP-binding cassette sub-family g2 (white protein) (abcg2) Get druggable targets OG5_126574 All targets in OG5_126574
Candida albicans identical to C terminus of nonallelic CaP19.919 Get druggable targets OG5_126574 All targets in OG5_126574
Candida albicans multidrug resistance ABC transporter similar to S. cerevisiae PDR5 (YOR153W) Get druggable targets OG5_126574 All targets in OG5_126574
Candida albicans potential ABC transporter whose deletion does not affect fluconazole resistance Get druggable targets OG5_126574 All targets in OG5_126574
Trypanosoma congolense ATP-binding cassette protein, putative Get druggable targets OG5_126574 All targets in OG5_126574
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein Get druggable targets OG5_126574 All targets in OG5_126574
Giardia lamblia ABC transporter Get druggable targets OG5_126574 All targets in OG5_126574
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei ABC transporter, putative ATP-binding cassette, sub-family G (WHITE), member 2 (Junior blood group) 611 aa 557 aa 28.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) glutamate receptor 0.0112 0.296 0.2633
Echinococcus multilocularis glutamate receptor 2 0.0027 0.0445 0.0441
Plasmodium falciparum ABC transporter G family member 2 0.0012 0.0004 0.5
Schistosoma mansoni tyrosine kinase 0.0027 0.0445 0.0479
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0027 0.0445 0.0441
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0027 0.0445 0.0441
Schistosoma mansoni metabotropic glutamate receptor 0.0239 0.6694 0.7267
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.0046 0.1018 1
Echinococcus multilocularis atrial natriuretic peptide receptor 0.0027 0.0445 0.0441
Toxoplasma gondii ATP-binding cassette G family transporter ABCG84 0.0012 0.0004 0.5
Plasmodium vivax ABC transporter G family member 2, putative 0.0012 0.0004 0.5
Loa Loa (eye worm) hypothetical protein 0.0073 0.1809 0.1427
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0027 0.0445 0.0441
Schistosoma mansoni metabotropic glutamate receptor 0.0139 0.3751 0.407
Echinococcus multilocularis tyrosine kinase 0.0027 0.0445 0.0441
Leishmania major extracellular receptor, putative 0.0027 0.0445 1
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0012 0.0004 0.5
Loa Loa (eye worm) hypothetical protein 0.0046 0.1018 0.0601
Echinococcus granulosus atrial natriuretic peptide receptor 0.0027 0.0445 0.0441
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0046 0.1018 0.0754
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0027 0.0445 0.0441
Echinococcus multilocularis receptor type guanylyl cyclase 0.0027 0.0445 0.0441
Echinococcus multilocularis glutamate receptor 2 0.0027 0.0445 0.0441
Echinococcus granulosus glutamate receptor 2 0.0027 0.0445 0.0441
Loa Loa (eye worm) hypothetical protein 0.0352 1 1
Trypanosoma brucei ABC transporter, putative 0.0012 0.0004 0.5
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0012 0.0004 0.5
Schistosoma mansoni hypothetical protein 0.0046 0.1018 0.1102
Echinococcus granulosus GPCR family 3 C terminal 0.0046 0.1018 0.1015
Trypanosoma cruzi extracellular receptor, putative 0.0027 0.0445 1
Schistosoma mansoni tyrosine kinase 0.0027 0.0445 0.0479
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0027 0.0445 0.0441
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0325 0.921 1
Echinococcus granulosus nmda type glutamate receptor 0.0027 0.0445 0.0441
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0027 0.0445 0.0441
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0027 0.0445 0.0441
Trypanosoma brucei ATP-binding cassette protein, putative 0.0012 0.0004 0.5
Schistosoma mansoni glutamate receptor NMDA 0.0027 0.0445 0.0479
Brugia malayi Metabotropic glutamate receptor precursor. 0.0286 0.8058 1
Entamoeba histolytica hypothetical protein 0.0027 0.0445 1
Echinococcus granulosus tyrosine kinase 0.0027 0.0445 0.0441
Echinococcus multilocularis GPCR, family 3, C terminal 0.0046 0.1018 0.1015
Schistosoma mansoni protein kinase 0.0027 0.0445 0.0479
Brugia malayi metabotropic glutamate receptor type 2 0.0139 0.3751 0.4342
Onchocerca volvulus Poor gastrulation protein homolog 0.0046 0.1018 1
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0027 0.0445 0.0441
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0073 0.1809 0.1427
Echinococcus granulosus glutamate receptor 2 0.0027 0.0445 0.0441
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0073 0.1809 0.1427
Echinococcus granulosus metabotropic glutamate receptor 2 0.0239 0.6694 0.6693
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0012 0.0004 0.5
Echinococcus granulosus receptor type guanylyl cyclase 0.0027 0.0445 0.0441
Echinococcus multilocularis nmda type glutamate receptor 0.0027 0.0445 0.0441
Brugia malayi Receptor family ligand binding region containing protein 0.0073 0.1809 0.1792
Loa Loa (eye worm) glutamate receptor 0.0286 0.8058 0.7968
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0259 0.7268 0.8962
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0239 0.6694 0.6693
Giardia lamblia ABC transporter 0.0012 0 0.5
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0352 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 93.3 % Binding affinity to ABCG2 (unknown origin) expressed in HEK293 cells assessed as modulation of 5D3 binding at 2 uM after 45 mins by flow cytometric analysis relative to Ko143 ChEMBL. 24304387
Activity (binding) = 99.9 % Binding affinity to ABCG2 (unknown origin) expressed in HEK293 cells assessed as modulation of 5D3 binding at 5 uM after 45 mins by flow cytometric analysis relative to Ko143 ChEMBL. 24304387
EC50 (binding) = 0.1 uM Inhibition of ABCG2-mediated mitoxantrone efflux in mitoxantrone-selected human H460 cells after 30 mins by flow cytometric analysis ChEMBL. 24304387
EC50 (binding) = 0.29 uM Inhibition of ABCG2 (unknown origin)-mediated mitoxantrone efflux expressed in HEK293 cells after 30 mins by flow cytometric analysis ChEMBL. 24304387
IC50 (binding) = 0.53 uM Inhibition of human ABCG2 expressed in Sf9 insect cell membranes assessed as inhibition of quercetin-stimulated ATPase activity after 30 mins by colorimetric analysis in presence of sodium orthovanadate ChEMBL. 24304387
Imax (binding) = 80 % Inhibition of ABCG2 (unknown origin)-mediated pheophorbide A efflux expressed in HEK293 cells at 1 to 5 uM after 30 mins by flow cytometric analysis relative to control ChEMBL. 24304387
Imax (binding) = 108 % Inhibition of ABCG2 (unknown origin)-mediated mitoxantrone efflux expressed in HEK293 cells at 5 to 10 uM after 30 mins by flow cytometric analysis relative to control ChEMBL. 24304387
Imax (binding) = 109 % Inhibition of ABCG2-mediated mitoxantrone efflux in mitoxantrone-selected human H460 cells at 5 to 10 uM after 30 mins by flow cytometric analysis relative to control ChEMBL. 24304387
Inhibition (binding) Inhibition of ABCB1 (unknown origin)-mediated rhodamine 123 efflux expressed in mouse NIH/3T3 cells at 5 uM after 30 mins by flow cytometric analysis ChEMBL. 24304387
Inhibition (binding) Inhibition of ABCC1 (unknown origin)-mediated calcein-AM efflux expressed in HEK293 cells at 5 uM after 30 mins by flow cytometric analysis ChEMBL. 24304387

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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