Detailed information for compound 1830098

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 545.424 | Formula: C29H25BrN2O4
  • H donors: 0 H acceptors: 2 LogP: 5.41 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: Brc1ccc(cc1)COc1ccc2c(c1)c(=O)cc(o2)C(=O)N(CCc1cn(c2c1cccc2)C)C
  • InChi: 1S/C29H25BrN2O4/c1-31(14-13-20-17-32(2)25-6-4-3-5-23(20)25)29(34)28-16-26(33)24-15-22(11-12-27(24)36-28)35-18-19-7-9-21(30)10-8-19/h3-12,15-17H,13-14,18H2,1-2H3
  • InChiKey: JHNSABJHZFNRCJ-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 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
Schistosoma mansoni ATP-binding cassette sub-family g2 (white protein) (abcg2) 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
Candida albicans N terminal 2/3 of Opaque-specific ABC transporter 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
Leishmania donovani ATP-binding cassette protein subfamily G, member 4, putative 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
Cryptosporidium parvum ABC transporter, AAA domain 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
Entamoeba histolytica ABC transporter, putative 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
Echinococcus multilocularis 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
Echinococcus granulosus ATP binding cassette sub family G 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
Plasmodium falciparum ABC transporter G family member 2 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
Schistosoma mansoni ABC transporter 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 potential ABC transporter similar to S. cerevisiae YOL075C 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
Plasmodium knowlesi ABC transporter G family member 2, putative 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 major ATP-binding cassette protein subfamily G, member 6, putative 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
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
Candida albicans potential ABC family transporter similar to S. cerevisiae YNR070W 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
Candida albicans similar to N terminus of CaP19.6000 multidrug resistance transporter CDR1 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
Candida albicans potential ABC family transporter similar to S. cerevisiae YNR070W 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
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding 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
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 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 ABC transporter, 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
Trypanosoma congolense ATP-binding cassette protein, 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
Candida albicans similar to N terminus of CaP19.6000 multidrug resistance transporter CDR1 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
Brugia malayi ABC transporter family protein 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
Trypanosoma brucei gambiense ABC transporter, 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
Echinococcus granulosus ATP binding cassette sub family G 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
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
Leishmania mexicana ABC transporter, putative Get druggable targets OG5_126574 All targets in OG5_126574
Neospora caninum hypothetical protein 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 ABC transporter similar to S. cerevisiae PDR5 (YOR153W) 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
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
Plasmodium vivax ABC transporter G family member 2, 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
Toxoplasma gondii ATP-binding cassette G family transporter ABCG84 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
Plasmodium vivax ABC transporter G family member 2, putative 0.0012 0.032 0.5
Toxoplasma gondii cytochrome p450 superfamily protein 0.0028 0.2972 1
Brugia malayi cytochrome P450 0.0028 0.2972 0.2956
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0028 0.2972 1
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0028 0.2972 0.6218
Loa Loa (eye worm) CYP4Cod1 0.0038 0.4586 0.4573
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.0028 0.2972 0.6218
Trypanosoma brucei cytochrome P450, putative 0.0038 0.4586 1
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0028 0.2972 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0038 0.4586 0.4573
Brugia malayi Cytochrome P450 family protein 0.0028 0.2972 0.2956
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0028 0.2972 1
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0028 0.2972 1
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0028 0.2972 0.6218
Schistosoma mansoni ATP-binding cassette sub-family g2 (white protein) (abcg2) 0.0012 0.032 0.1077
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0028 0.2972 1
Leishmania major cytochrome p450-like protein 0.0028 0.2972 0.6218
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0028 0.2972 0.6218
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0028 0.2972 1
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0028 0.2972 0.6218
Loa Loa (eye worm) cytochrome P450 family protein 0.0071 1 1
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0028 0.2972 0.6218
Leishmania major cytochrome p450-like protein 0.0028 0.2972 0.6218
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0028 0.2972 1
Mycobacterium leprae putative cytochrome p450 0.0028 0.2972 0.5
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0028 0.2972 0.6218
Loa Loa (eye worm) cytochrome P450 0.0028 0.2972 0.2956
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0028 0.2972 0.6218
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0028 0.2972 0.6218
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0028 0.2972 0.6218
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0028 0.2972 0.6218
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0028 0.2972 0.6218
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0028 0.2972 1
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0028 0.2972 1
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0028 0.2972 1
Trypanosoma cruzi cytochrome P450, putative 0.0038 0.4586 1
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0028 0.2972 1
Entamoeba histolytica ABC transporter, putative 0.0012 0.032 0.5
Echinococcus granulosus cytochrome P450 2K1 0.0028 0.2972 1
Brugia malayi Cytochrome P450 family protein 0.0038 0.4586 0.4573
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0028 0.2972 0.6218
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0038 0.4586 1
Echinococcus multilocularis 0.0028 0.2972 1
Trypanosoma cruzi cytochrome P450, putative 0.0038 0.4586 1
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0028 0.2972 0.6218
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0028 0.2972 1
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0028 0.2972 1
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0028 0.2972 1
Brugia malayi Cytochrome P450 family protein 0.0038 0.4586 0.4573
Loa Loa (eye worm) cytochrome P450 family protein 0.0038 0.4586 0.4573
Schistosoma mansoni ABC transporter 0.001 0.0023 0.0077
Giardia lamblia ABC transporter 0.0012 0.0297 0.5
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0028 0.2972 0.6218
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0028 0.2972 0.6218
Plasmodium falciparum ABC transporter G family member 2 0.0012 0.032 0.5
Schistosoma mansoni hypothetical protein 0.0028 0.2972 1
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0028 0.2972 0.6218
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0028 0.2972 1
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.0028 0.2972 0.6218
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0028 0.2972 0.6218
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0028 0.2972 0.6218
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0028 0.2972 1
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0028 0.2972 0.6218
Mycobacterium leprae Conserved hypothetical protein 0.0028 0.2972 0.5
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0028 0.2972 1
Schistosoma mansoni cytochrome P450 0.0028 0.2972 1
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0028 0.2972 1
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0028 0.2972 1
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0028 0.2972 1
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0028 0.2972 0.6218
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.0028 0.2972 0.6218
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0028 0.2972 0.6218
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0028 0.2972 0.6218
Leishmania major cytochrome p450-like protein 0.0038 0.4586 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 40.9 % 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) = 72.1 % 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) = 2.06 uM Inhibition of ABCG2 (unknown origin)-mediated mitoxantrone efflux expressed in HEK293 cells after 30 mins by flow cytometric analysis ChEMBL. 24304387
EC50 (binding) = 2.15 uM Inhibition of ABCG2-mediated mitoxantrone efflux in mitoxantrone-selected human H460 cells after 30 mins by flow cytometric analysis ChEMBL. 24304387
IC50 (binding) > 2 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) = 50 % 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) = 61 % 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

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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