Detailed information for compound 935902

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 462.518 | Formula: C25H22N2O5S
  • H donors: 1 H acceptors: 3 LogP: 5.57 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C(=O)c1sc2c(c1N)c(c1ccc(cc1)OC)c(c(n2)C)C(=O)OC
  • InChi: 1S/C25H22N2O5S/c1-13-18(25(29)32-4)19(14-5-9-16(30-2)10-6-14)20-21(26)23(33-24(20)27-13)22(28)15-7-11-17(31-3)12-8-15/h5-12H,26H2,1-4H3
  • InChiKey: QOBBZSOOCFHSJJ-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
Plasmodium berghei ABC transporter G family member 2, putative 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
Trypanosoma brucei gambiense ABC transporter, 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
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 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
Schistosoma mansoni 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
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
Leishmania infantum ATP-binding cassette protein subfamily G, member 4, 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
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 brucei ATP-binding cassette protein, 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
Echinococcus multilocularis ATP binding cassette sub family G 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 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
Toxoplasma gondii ATP-binding cassette G family transporter ABCG84 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 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
Schistosoma mansoni ATP-binding cassette sub-family g2 (white protein) (abcg2) 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
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
Trypanosoma congolense ATP-binding cassette protein, putative 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
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 N terminal 2/3 of Opaque-specific ABC transporter 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 brucei gambiense ATP-binding cassette protein, putative 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
Leishmania braziliensis ATP-binding cassette protein, 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
Trypanosoma congolense ABC transporter, putative 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
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
Echinococcus granulosus ATP binding cassette sub family G 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
Leishmania major ATP-binding cassette protein subfamily G, member 4, putative 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
Candida albicans potential ABC transporter similar to S. cerevisiae YOL075C 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 N terminal 2/3 of Opaque-specific ABC transporter 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 identical to C terminus of nonallelic CaP19.919 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
Plasmodium vivax ABC transporter G family member 2, 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
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
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
Schistosoma mansoni hypothetical protein 0.111 0.8699 1
Schistosoma mansoni ATP-binding cassette sub-family g2 (white protein) (abcg2) 0.0012 0.0078 0.0018
Plasmodium vivax kinesin-5 0.0166 0.1286 1
Giardia lamblia Kinesin-5 0.0166 0.1286 1
Schistosoma mansoni kinesin eg-5 0.0166 0.1286 0.1416
Toxoplasma gondii kinesin motor domain-containing protein 0.0166 0.1286 1
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0012 0.0078 0.5
Brugia malayi Kinesin motor domain containing protein 0.0166 0.1286 1
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0012 0.0078 0.5
Trypanosoma brucei ATP-binding cassette protein, putative 0.0012 0.0078 1
Leishmania major ATP-binding cassette protein subfamily G, member 4, putative 0.0012 0.0078 1
Entamoeba histolytica kinesin, putative 0.0166 0.1286 1
Leishmania major ATP-binding cassette protein subfamily G, member 6, putative 0.0012 0.0078 1
Plasmodium falciparum kinesin-5 0.0166 0.1286 1
Mycobacterium tuberculosis Probable conserved transmembrane ATP-binding protein ABC transporter 0.001 0.0063 0.5
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0012 0.0078 0.5
Toxoplasma gondii ATP-binding cassette G family transporter ABCG84 0.0012 0.0078 0.0607
Trypanosoma cruzi ATP-binding cassette protein, putative 0.0012 0.0078 1
Trypanosoma brucei ABC transporter, putative 0.0012 0.0078 1
Echinococcus multilocularis kinesin family 1 0.1276 1 1
Loa Loa (eye worm) kinesin-like protein KLP2 0.0166 0.1286 1
Trypanosoma cruzi ABC transporter, putative 0.0012 0.0078 1
Schistosoma mansoni ABC transporter 0.001 0.0064 0.0001

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) Modulation of MRP1 mediated drug efflux in doxorubicin-resistant human H69 cells assessed as accumulation of calcein AM incubated for 15 mins prior to calcein AM addition measured after 30 mins by fluorescence analysis ChEMBL. 25311564
EC50 (binding) = 0.7 uM Modulation of BCRP1 mediated drug efflux in mitoxantrone-resistant human MES-SA cells assessed as accumulation of hoechst 33342 incubated for 15 mins prior to rhodamine-123 addition measured after 90 mins by fluorescence analysis ChEMBL. 25311564

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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