Detailed information for compound 1571300

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 683.518 | Formula: C32H30BrF3N6O3
  • H donors: 2 H acceptors: 5 LogP: 6.82 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(F)(F)F.Brc1ccc(cc1)CN1C(=O)C(Cc2ccccc2)Nc2c1c(ncn2)N1CCN(CC1)c1ccccc1
  • InChi: 1S/C30H29BrN6O.C2HF3O2/c31-24-13-11-23(12-14-24)20-37-27-28(34-26(30(37)38)19-22-7-3-1-4-8-22)32-21-33-29(27)36-17-15-35(16-18-36)25-9-5-2-6-10-25;3-2(4,5)1(6)7/h1-14,21,26H,15-20H2,(H,32,33,34);(H,6,7)
  • InChiKey: VPKDJPDXCGSRNJ-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
Candida albicans multidrug resistance protein CDR1 originally isolated by ability to functionally substitute for S. cerevisiae PDR5 (YOR153W) ABC Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Candida albicans multidrug resistance ABC transporter similar to S. cerevisiae PDR5 (YOR153W) Starlite/ChEMBL No references
Escherichia coli beta-D-galactosidase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania mexicana ABC transporter, putative 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
Neospora caninum hypothetical protein 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 major ATP-binding cassette protein subfamily G, member 4, 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
Leishmania major ATP-binding cassette protein subfamily G, member 6, 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
Candida albicans similar to N terminus of CaP19.6000 multidrug resistance transporter CDR1 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 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
Trypanosoma congolense ABC transporter, 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
Candida albicans identical to C terminus of nonallelic CaP19.919 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
Entamoeba histolytica 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 potential ABC transporter whose deletion does not affect fluconazole resistance 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
Schistosoma japonicum ko:K05681 ATP-binding cassette, subfamily G (WHITE), 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
Candida albicans similar to S. cerevisiae PDR5 (YOR153W) 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 similar to N terminus of CaP19.6000 multidrug resistance transporter CDR1 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 knowlesi ABC transporter G family member 2, 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
Leishmania donovani ATP-binding cassette protein subfamily G, member 4, 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) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Candida albicans multidrug resistance ABC transporter 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
Candida albicans potential ABC family transporter similar to S. cerevisiae YNR070W 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
Plasmodium berghei ABC transporter G family member 2, 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 granulosus ATP binding cassette sub family G 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 cruzi ABC transporter, 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 multilocularis 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
Cryptosporidium parvum ABC transporter, AAA domain Get druggable targets OG5_126574 All targets in OG5_126574
Schistosoma mansoni hypothetical protein Get druggable targets OG5_132459 All targets in OG5_132459
Loa Loa (eye worm) ABC transporter Get druggable targets OG5_126574 All targets in OG5_126574
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Trypanosoma brucei ABC transporter, 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
Mycobacterium tuberculosis Probable conserved transmembrane ATP-binding protein ABC transporter Get druggable targets OG5_126574 All targets in OG5_126574
Trichomonas vaginalis glycoside hydrolase, putative Get druggable targets OG5_132459 All targets in OG5_132459
Trypanosoma brucei gambiense 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
Candida albicans multidrug resistance ABC transporter 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
Candida albicans potential ABC transporter similar to S. cerevisiae YOL075C 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
Trypanosoma brucei gambiense ATP-binding cassette protein, putative 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 identical to C terminus of nonallelic CaP19.919 Get druggable targets OG5_126574 All targets in OG5_126574
Giardia lamblia ABC transporter 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
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 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
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0019 0.0164 0.0276
Schistosoma mansoni hypothetical protein 0.0041 0.0897 0.1552
Plasmodium falciparum ABC transporter G family member 2 0.0014 0.0006 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0897 0.1767
Schistosoma mansoni beta-mannosidase 0.0064 0.1658 0.2877
Schistosoma mansoni hypothetical protein 0.0019 0.0164 0.0276
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0014 0.0006 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1529 0.3289
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0164 1
Trypanosoma brucei ABC transporter, putative 0.0014 0.0006 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.1529 0.3289
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0164 1
Entamoeba histolytica beta-galactosidase, putative 0.0134 0.396 1
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0014 0.0006 0.5
Trypanosoma brucei ATP-binding cassette protein, putative 0.0014 0.0006 0.5
Loa Loa (eye worm) beta-glucuronidase 0.0064 0.1658 0.3601
Brugia malayi Glycosyl hydrolases family 2, sugar binding domain containing protein 0.0069 0.1835 0.4028
Trichomonas vaginalis beta-galactosidase, putative 0.0198 0.6086 0.5308
Brugia malayi MH2 domain containing protein 0.0144 0.4313 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.4313 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1529 0.3289
Toxoplasma gondii ATP-binding cassette G family transporter ABCG84 0.0014 0.0006 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.0164 0.0276
Brugia malayi Beta-glucuronidase precursor 0.0064 0.1658 0.3601
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1529 0.3289
Loa Loa (eye worm) glycosyl hydrolase family 2 0.0069 0.1835 0.4028
Brugia malayi manba-prov protein 0.0064 0.1658 0.3601
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0164 1
Leishmania major ATP-binding cassette protein subfamily G, member 6, putative 0.0014 0.0006 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0897 0.1767
Trypanosoma cruzi ATP-binding cassette protein, putative 0.0014 0.0006 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.4313 1
Trypanosoma cruzi ABC transporter, putative 0.0014 0.0006 0.5
Schistosoma mansoni hypothetical protein 0.0187 0.5749 1
Echinococcus granulosus GPCR family 2 0.0019 0.0164 1
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0014 0.0006 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0164 1
Plasmodium vivax ABC transporter G family member 2, putative 0.0014 0.0006 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.0164 0.0276
Echinococcus multilocularis GPCR, family 2 0.0019 0.0164 1
Giardia lamblia ABC transporter 0.0014 0 0.5
Leishmania major ATP-binding cassette protein subfamily G, member 4, putative 0.0014 0.0006 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0198 0.6086 0.5308

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) 10.8 uM PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Cdr2 with Hit compounds from Cherry Pick1. (Class of assay: confirmatory) ChEMBL. No reference
EC50 (functional) 11.1 uM PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Cdr1 with Hit compounds from Cherry Pick1. (Class of assay: confirmatory) ChEMBL. No reference
EC50 (functional) 21.2 uM PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Mdr1 with Hit compounds from Cherry Pick1. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) = 2.54 uM PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.1623 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 6.3096 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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

No literature references available for this target.

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