Detailed information for compound 1194515

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 522.057 | Formula: C25H32ClN3O5S
  • H donors: 0 H acceptors: 2 LogP: 5.05 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)c1csc(n1)N(C(=O)c1cc(OC)c(c(c1)OC)OC)CCCN(C)C.Cl
  • InChi: 1S/C25H31N3O5S.ClH/c1-27(2)12-7-13-28(24(29)18-14-21(31-4)23(33-6)22(15-18)32-5)25-26-20(16-34-25)17-8-10-19(30-3)11-9-17;/h8-11,14-16H,7,12-13H2,1-6H3;1H
  • InChiKey: GBBLOCUNJFZEDA-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 glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0036 0.0948 0.0595
Onchocerca volvulus 0.0048 0.1522 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0971 0.0971
Trypanosoma cruzi 3-phosphoglycerate kinase, glycosomal 0.0063 0.2163 0.1973
Brugia malayi beta-lactamase family protein 0.0036 0.0971 0.0971
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0171 0.7015 1
Treponema pallidum phosphoglycerate kinase 0.0171 0.7015 0.5
Mycobacterium ulcerans phosphoglycerate kinase 0.0171 0.7015 1
Loa Loa (eye worm) hypothetical protein 0.0237 1 1
Plasmodium falciparum phosphoglycerate kinase 0.0171 0.7015 0.5
Echinococcus granulosus GPCR family 2 0.0036 0.0948 0.0407
Brugia malayi beta-lactamase 0.0036 0.0971 0.0971
Mycobacterium tuberculosis Probable hydrolase 0.0036 0.0971 0.007
Loa Loa (eye worm) hypothetical protein 0.0036 0.0948 0.0948
Schistosoma mansoni hypothetical protein 0.0074 0.2667 0.326
Trypanosoma brucei phosphoglycerate kinase, putative 0.0063 0.2163 0.1973
Plasmodium vivax phosphoglycerate kinase, putative 0.0171 0.7015 1
Brugia malayi Phosphoglycerate kinase 0.0063 0.2163 0.2163
Loa Loa (eye worm) latrophilin receptor protein 2 0.0036 0.0948 0.0948
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.1091 0.0199
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0971 0.0631
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0036 0.0971 0.007
Chlamydia trachomatis phosphoglycerate kinase 0.0171 0.7015 0.5
Loa Loa (eye worm) hypothetical protein 0.0027 0.0564 0.0564
Onchocerca volvulus 0.0036 0.0971 0.425
Echinococcus multilocularis phosphoglycerate kinase 1 0.0171 0.7015 0.6836
Schistosoma mansoni phosphoglycerate kinase 0.0171 0.7015 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.1502 0.1455
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.1091 0.0199
Entamoeba histolytica phosphoglycerate kinase, putative 0.0171 0.7015 1
Mycobacterium tuberculosis Probable phosphoglycerate kinase Pgk 0.0171 0.7015 0.6938
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0074 0.2667 0.2228
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0171 0.7015 1
Mycobacterium tuberculosis Conserved protein 0.0036 0.0971 0.007
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0063 0.2163 0.1973
Echinococcus multilocularis survival motor neuron protein 1 0.0237 1 1
Loa Loa (eye worm) beta-lactamase 0.0036 0.0971 0.0971
Schistosoma mansoni inositol monophosphatase 0.0039 0.1091 0.0818
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.1502 0.1502
Trypanosoma brucei phosphoglycerate kinase 0.0063 0.2163 0.1973
Loa Loa (eye worm) hypothetical protein 0.0027 0.0542 0.0542
Mycobacterium leprae Probable lipase LipE 0.0036 0.0971 0.0102
Toxoplasma gondii phosphoglycerate kinase PGKI 0.0171 0.7015 1
Loa Loa (eye worm) hypothetical protein 0.0113 0.44 0.44
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0063 0.2163 0.1973
Mycobacterium tuberculosis Probable esterase LipL 0.0036 0.0971 0.007
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.1502 0.0995
Brugia malayi Calcitonin receptor-like protein seb-1 0.0113 0.44 0.44
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.1522 0.1522
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0171 0.7015 1
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0564 0.0564
Brugia malayi hypothetical protein 0.0074 0.2667 0.2667
Brugia malayi beta-lactamase family protein 0.0036 0.0971 0.0971
Onchocerca volvulus 0.0036 0.0971 0.425
Mycobacterium tuberculosis Probable lipase LipE 0.0036 0.0971 0.007
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0063 0.2163 0.1973
Entamoeba histolytica hypothetical protein 0.0074 0.2667 0.2659
Toxoplasma gondii phosphoglycerate kinase PGKII 0.0171 0.7015 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0231 0.971 1
Schistosoma mansoni hypothetical protein 0.0077 0.2802 0.347
Trypanosoma brucei phosphoglycerate kinase 0.0171 0.7015 1
Trichomonas vaginalis inositol monophosphatase, putative 0.0039 0.1091 0.0199
Loa Loa (eye worm) hypothetical protein 0.0036 0.0971 0.0971
Loa Loa (eye worm) hypothetical protein 0.0171 0.7015 0.7015
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0971 0.0431
Echinococcus granulosus inositol monophosphatase 1 0.0039 0.1091 0.0559
Wolbachia endosymbiont of Brugia malayi phosphoglycerate kinase 0.0171 0.7015 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.1502 0.0995
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0971 0.0971
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0171 0.7015 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.1502 0.1502
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0074 0.2667 0.2228
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.1502 0.0995
Onchocerca volvulus 0.0036 0.0971 0.425
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.1502 0.1455
Loa Loa (eye worm) hypothetical protein 0.0036 0.0971 0.0971
Entamoeba histolytica hypothetical protein 0.0074 0.2667 0.2659
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0039 0.1091 0.0199
Giardia lamblia Phosphoglycerate kinase 0.0171 0.7015 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0113 0.44 0.44
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0036 0.0971 0.007
Mycobacterium leprae Probable phosphoglycerate kinase Pgk 0.0171 0.7015 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0036 0.0971 0.007
Schistosoma mansoni survival motor neuron protein 0.0048 0.1522 0.1485
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.1502 0.0995
Loa Loa (eye worm) hypothetical protein 0.0036 0.0971 0.0971
Echinococcus multilocularis GPCR, family 2 0.0036 0.0948 0.0407
Schistosoma mansoni hypothetical protein 0.0036 0.0948 0.0595
Schistosoma mansoni transcription factor LCR-F1 0.0074 0.2667 0.326
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.1091 0.0199
Mycobacterium leprae conserved hypothetical protein 0.0036 0.0971 0.0102
Schistosoma mansoni inositol monophosphatase 0.0039 0.1091 0.0818
Leishmania major PAS-domain containing phosphoglycerate kinase, putative 0.0063 0.2163 0.1973
Loa Loa (eye worm) hypothetical protein 0.0036 0.0971 0.0971
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0564 0.0564
Schistosoma mansoni hypothetical protein 0.0048 0.1522 0.1485
Mycobacterium tuberculosis Probable lipase LipD 0.0036 0.0971 0.007
Brugia malayi Latrophilin receptor protein 2 0.0036 0.0948 0.0948
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.1502 0.1455
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.1091 0.0199
Schistosoma mansoni phosphoglycerate kinase 0.0171 0.7015 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.1091 0.0199
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0039 0.1091 0.0199
Entamoeba histolytica hypothetical protein 0.0074 0.2667 0.2659
Brugia malayi intermediate filament protein 0.0027 0.0564 0.0564
Loa Loa (eye worm) inositol-1 0.0039 0.1091 0.1091
Leishmania major phosphoglycerate kinase B, cytosolic 0.0171 0.7015 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0971 0.0431
Brugia malayi latrophilin 2 splice variant baaae 0.0077 0.2802 0.2802
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0564 0.0564
Entamoeba histolytica hypothetical protein 0.0074 0.2667 0.2659
Echinococcus granulosus survival motor neuron protein 1 0.0237 1 1
Echinococcus granulosus phosphoglycerate kinase 1 0.0171 0.7015 0.6836
Leishmania major phosphoglycerate kinase C, glycosomal 0.0171 0.7015 1
Echinococcus multilocularis inositol monophosphatase 1 0.0039 0.1091 0.0559
Loa Loa (eye worm) hypothetical protein 0.0077 0.2802 0.2802
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0036 0.0948 0.0407
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0036 0.0948 0.0948
Mycobacterium tuberculosis Conserved protein 0.0036 0.0971 0.007
Schistosoma mansoni hypothetical protein 0.0036 0.0948 0.0595
Mycobacterium tuberculosis Conserved protein 0.0036 0.0971 0.007
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0036 0.0948 0.0407
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0063 0.2163 0.1973
Schistosoma mansoni hypothetical protein 0.0036 0.0948 0.0595
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0036 0.0948 0.0407
Loa Loa (eye worm) hypothetical protein 0.0036 0.0971 0.0971
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0971 0.0631
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0113 0.44 0.44
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0036 0.0948 0.0407
Brugia malayi Inositol-1 0.0039 0.1091 0.1091
Brugia malayi Phosphoglycerate kinase 0.0171 0.7015 0.7015
Trypanosoma brucei phosphoglycerate kinase 0.0171 0.7015 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0971 0.0971
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.1091 0.0199

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.9811 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 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
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 25.1189 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) 35.4813 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) 50.1187 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] 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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