Detailed information for compound 1388850

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 482.388 | Formula: C21H24BrNO5S
  • H donors: 1 H acceptors: 2 LogP: 4.56 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSCCC(C(=O)OCCOc1ccc(cc1)Br)NC(=O)COc1ccccc1
  • InChi: 1S/C21H24BrNO5S/c1-29-14-11-19(23-20(24)15-28-17-5-3-2-4-6-17)21(25)27-13-12-26-18-9-7-16(22)8-10-18/h2-10,19H,11-15H2,1H3,(H,23,24)
  • InChiKey: GGNDABAQJUEEHS-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 geminin, DNA replication inhibitor Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
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
Echinococcus granulosus Na:K ATPase alpha subunit 0.0271 0.4524 0.4056
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0094 0.0788 0.7455
Loa Loa (eye worm) hypothetical protein 0.0211 0.325 0.3191
Brugia malayi Membrane calcium atpase protein 3 0.0103 0.0989 0.2032
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.044 0.8068 0.7902
Schistosoma mansoni hypothetical protein 0.0205 0.3125 0.2536
Toxoplasma gondii sarco/endoplasmic reticulum Ca2+-ATPase 0.0103 0.0989 1
Brugia malayi Calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type 0.0103 0.0989 0.2032
Echinococcus granulosus calcium transporting ATPase type 2C member 0.0103 0.0989 0.0218
Loa Loa (eye worm) hypothetical protein 0.0168 0.2357 0.2289
Echinococcus multilocularis calcium transporting atpase 0.0103 0.0989 0.0218
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0532 1 1
Schistosoma mansoni Na+/K+ transporting ATPase subunit alpha 0.0271 0.4524 0.4056
Echinococcus granulosus calcium transporting atpase 0.0103 0.0989 0.0218
Echinococcus multilocularis Ca2+ transporting ATPase plasma membrane 0.0103 0.0989 0.0218
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0094 0.0788 0.7755
Loa Loa (eye worm) hypothetical protein 0.0066 0.0201 0.0114
Echinococcus granulosus nervana 2 0.044 0.8068 0.7902
Echinococcus multilocularis sodium:potassium transporting ATPase subunit 0.0532 1 1
Echinococcus multilocularis plasma membrane calcium transporting ATPase 0.0103 0.0989 0.0218
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0094 0.0788 0.7755
Brugia malayi E1-E2 ATPase family protein 0.0061 0.0095 0.0017
Loa Loa (eye worm) hypothetical protein 0.0271 0.4524 0.4476
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0103 0.0989 1
Echinococcus granulosus nervana 2 0.0532 1 1
Giardia lamblia Potassium-transporting ATPase alpha chain 1 0.0271 0.4524 1
Echinococcus granulosus plasma membrane calcium transporting ATPase 2 0.0103 0.0989 0.0218
Echinococcus multilocularis nervana 2 0.044 0.8068 0.7902
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0532 1 1
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0103 0.0989 1
Toxoplasma gondii P-type ATPase4, putative 0.0103 0.0989 1
Brugia malayi Sodium/potassium-transporting ATPase alpha chain, putative 0.0234 0.3736 0.8223
Schistosoma mansoni calcium-transporting atpase 2 (atpase 2) 0.0103 0.0989 0.0218
Leishmania major P-type ATPase, putative 0.0103 0.0989 1
Schistosoma mansoni na+/k+ atpase alpha subunit 0.0271 0.4524 0.4056
Echinococcus multilocularis geminin 0.0205 0.3125 0.2536
Plasmodium vivax calcium-transporting ATPase, putative 0.0103 0.0989 0.5
Brugia malayi Na,K-ATPase alpha subunit 0.0271 0.4524 1
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.0103 0.0989 0.0218
Schistosoma mansoni sodium / potassium ATPase beta chain 0.044 0.8068 0.7902
Loa Loa (eye worm) hypothetical protein 0.0532 1 1
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0094 0.0788 0.7455
Loa Loa (eye worm) calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type 0.0066 0.0201 0.0114
Plasmodium falciparum calcium-transporting ATPase 0.0103 0.0989 0.5
Loa Loa (eye worm) Na,K-ATPase alpha subunit 0.0271 0.4524 0.4476
Plasmodium falciparum non-SERCA-type Ca2+ -transporting P-ATPase 0.0103 0.0989 0.5
Trypanosoma brucei vacuolar-type Ca2+-ATPase, putative 0.0094 0.0788 0.7455
Echinococcus multilocularis Na+:K+ ATPase alpha subunit 0.0271 0.4524 0.4056
Echinococcus granulosus geminin 0.0205 0.3125 0.2536
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0094 0.0788 0.7755
Schistosoma mansoni hypothetical protein 0.0205 0.3125 0.2536
Schistosoma mansoni transmemberane protein 0.0532 1 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.4663 1
Echinococcus granulosus nervana 2 0.0532 1 1
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0103 0.0989 1
Echinococcus multilocularis nervana 2 0.044 0.8068 0.7902
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.0103 0.0989 0.0218
Echinococcus granulosus nervana 2 0.044 0.8068 0.7902
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.044 0.8068 0.7902
Toxoplasma gondii plasma membrane-type Ca(2+)-ATPase A1 PMCAA1 0.0103 0.0989 1
Echinococcus multilocularis Tetracycline resistance leader peptide, TetL 0.0103 0.0989 0.0218
Echinococcus multilocularis calcium transporting ATPase type 2C member 0.0103 0.0989 0.0218
Trypanosoma brucei calcium motive p-type ATPase, putative 0.0103 0.0989 1
Echinococcus multilocularis nervana 2 0.0532 1 1
Trypanosoma cruzi Calcium ATPase SERCA-like 0.0094 0.0788 0.7455
Leishmania major calcium-transporting ATPase, putative 0.0103 0.0989 1
Onchocerca volvulus 0.044 0.8068 0.6596
Loa Loa (eye worm) hypothetical protein 0.0182 0.2642 0.2577
Trypanosoma brucei vacuolar-type Ca2+-ATPase 1 0.0094 0.0788 0.7455
Trypanosoma brucei vacuolar-type Ca2+-ATPase 2 0.0094 0.0788 0.7455
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0532 1 1
Mycobacterium ulcerans metal cation transporter p-type ATPase a 0.0262 0.4324 1
Brugia malayi Probable calcium-transporting ATPase KIAA0703 0.0066 0.0201 0.0255
Echinococcus granulosus Ca2 transporting ATPase plasma membrane 0.0103 0.0989 0.0218
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0532 1 1
Mycobacterium leprae PROBABLE CATION-TRANSPORTER ATPASE I CTPI 0.0224 0.3535 0.5
Schistosoma mansoni plasma membrane calcium-transporting atpase 0.0103 0.0989 0.0218
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.044 0.8068 0.7902
Loa Loa (eye worm) hypothetical protein 0.0532 1 1
Loa Loa (eye worm) hypothetical protein 0.0094 0.0788 0.0707
Echinococcus granulosus sodium:potassium transporting ATPase subunit 0.0532 1 1
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0103 0.0989 1
Trypanosoma brucei calcium-translocating P-type ATPase 0.0103 0.0989 1
Loa Loa (eye worm) sodium/potassium-transporting ATPase subunit alpha 0.0234 0.3736 0.3681
Echinococcus multilocularis nervana 2 0.0532 1 1
Leishmania major calcium motive p-type ATPase, putative 0.0103 0.0989 1
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0532 1 1
Entamoeba histolytica calcium-transporting P-type ATPase, putative 0.0103 0.0989 1
Onchocerca volvulus 0.0532 1 1
Plasmodium vivax P-type ATPase4, putative 0.0103 0.0989 0.5
Echinococcus granulosus plasma membrane calcium transporting ATPase 0.0103 0.0989 0.0218
Mycobacterium ulcerans metal cation-transporting p-type ATPase F, CtpF 0.0103 0.0989 0.2287
Schistosoma mansoni plasma membrane calcium-transporting atpase 0.0103 0.0989 0.0218

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.13 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) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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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