Detailed information for compound 1490736

Basic information

Technical information
  • TDR Targets ID: 1490736
  • Name: T5562935
  • MW: 473.585 | Formula: C24H31N3O5S
  • H donors: 2 H acceptors: 4 LogP: 2.84 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1C(=O)NCCC(=O)Nc1ccc(cc1)S(=O)(=O)N1CC(C)CC(C1)C
  • InChi: 1S/C24H31N3O5S/c1-17-14-18(2)16-27(15-17)33(30,31)20-10-8-19(9-11-20)26-23(28)12-13-25-24(29)21-6-4-5-7-22(21)32-3/h4-11,17-18H,12-16H2,1-3H3,(H,25,29)(H,26,28)
  • InChiKey: ZORFZWOTFYPPOX-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 glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 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
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
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
Trypanosoma brucei DNA polymerase IV, putative 0.0021 0.014 0.2206
Schistosoma mansoni hypothetical protein 0.0052 0.0839 0.0964
Loa Loa (eye worm) hypothetical protein 0.0032 0.0384 0.0367
Echinococcus multilocularis beta adrenergic receptor kinase 0.0091 0.1695 0.1669
Echinococcus multilocularis smad 0.0019 0.01 0.007
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0203 0.4143 0.4133
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0165 0.3324 0.3278
Entamoeba histolytica hypothetical protein 0.0043 0.0644 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0103 0.195 0.1926
Loa Loa (eye worm) hypothetical protein 0.0052 0.0839 0.0823
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.0634 1
Echinococcus granulosus geminin 0.0368 0.7766 0.7759
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.004 0.0569 1
Echinococcus granulosus tar DNA binding protein 0.0203 0.4143 0.4125
Brugia malayi Intermediate filament tail domain containing protein 0.0032 0.0397 0.0331
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0644 0.0709
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.014 0.2206
Schistosoma mansoni tar DNA-binding protein 0.0203 0.4143 0.5274
Loa Loa (eye worm) hypothetical protein 0.0021 0.014 0.0122
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0052 0.0839 0.0776
Echinococcus granulosus muscleblind protein 0.0469 1 1
Echinococcus granulosus smad 0.0019 0.01 0.007
Schistosoma mansoni hypothetical protein 0.0052 0.0839 0.0964
Schistosoma mansoni ap endonuclease 0.004 0.0569 0.0611
Trypanosoma brucei unspecified product 0.0021 0.014 0.2206
Schistosoma mansoni hypothetical protein 0.0052 0.0839 0.0964
Schistosoma mansoni tar DNA-binding protein 0.0203 0.4143 0.5274
Schistosoma mansoni hypothetical protein 0.0368 0.7766 1
Echinococcus granulosus mothers against decapentaplegic 5 0.0019 0.01 0.007
Schistosoma mansoni tar DNA-binding protein 0.0203 0.4143 0.5274
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0043 0.0634 1
Trichomonas vaginalis ap endonuclease, putative 0.004 0.0569 0.8683
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.014 0.2206
Echinococcus granulosus G protein coupled receptor kinase 1 0.0082 0.1487 0.1461
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0043 0.0634 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.014 0.2206
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.014 0.2206
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.004 0.0569 0.8683
Brugia malayi TAR-binding protein 0.0203 0.4143 0.4103
Echinococcus multilocularis musashi 0.0032 0.0397 0.0367
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0019 0.01 0.007
Brugia malayi hypothetical protein 0.0043 0.0644 0.0579
Brugia malayi MH2 domain containing protein 0.0019 0.01 0.0032
Echinococcus granulosus inositol monophosphatase 1 0.0043 0.0634 0.0605
Brugia malayi exodeoxyribonuclease III family protein 0.004 0.0569 0.0504
Brugia malayi hypothetical protein 0.0019 0.0105 0.0037
Brugia malayi intermediate filament protein 0.0032 0.0397 0.0331
Schistosoma mansoni inositol monophosphatase 0.0043 0.0634 0.0696
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.004 0.0569 0.8683
Echinococcus multilocularis dna polymerase eta 0.0021 0.014 0.0109
Brugia malayi ImpB/MucB/SamB family protein 0.0021 0.014 0.0072
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0043 0.0634 0.9802
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.004 0.0569 0.8683
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0021 0.014 0.0122
Brugia malayi Latrophilin receptor protein 2 0.0052 0.0839 0.0776
Brugia malayi MH2 domain containing protein 0.0019 0.01 0.0032
Schistosoma mansoni hypothetical protein 0.0052 0.0839 0.0964
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0043 0.0634 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0103 0.195 0.1926
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0021 0.014 0.0109
Echinococcus granulosus lamin dm0 0.0032 0.0397 0.0367
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0103 0.195 0.1936
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.004 0.0569 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.004 0.0569 0.8973
Brugia malayi MH2 domain containing protein 0.0275 0.5722 0.5693
Schistosoma mansoni serine/threonine protein kinase 0.0091 0.1695 0.208
Loa Loa (eye worm) hypothetical protein 0.0469 1 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0644 0.0615
Schistosoma mansoni serine/threonine protein kinase 0.0091 0.1695 0.208
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.004 0.0569 0.054
Schistosoma mansoni inositol monophosphatase 0.0043 0.0634 0.0696
Brugia malayi Inositol-1 0.0043 0.0634 0.0569
Loa Loa (eye worm) AGC/GRK/BARK protein kinase 0.0091 0.1695 0.168
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.0634 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.004 0.0569 0.8511
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.014 0.2206
Schistosoma mansoni intermediate filament proteins 0.0032 0.0397 0.0386
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.014 0.2206
Trypanosoma brucei DNA polymerase IV, putative 0.0021 0.014 0.2206
Brugia malayi latrophilin 2 splice variant baaae 0.0113 0.2174 0.212
Treponema pallidum exodeoxyribonuclease (exoA) 0.004 0.0569 0.5
Schistosoma mansoni hypothetical protein 0.0368 0.7766 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0052 0.0839 0.0823
Echinococcus multilocularis GPCR, family 2 0.0052 0.0839 0.0811
Entamoeba histolytica hypothetical protein 0.0043 0.0644 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0043 0.0634 1
Echinococcus granulosus intermediate filament protein 0.0032 0.0397 0.0367
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0052 0.0839 0.0811
Brugia malayi hypothetical protein 0.0029 0.0334 0.0267
Trypanosoma brucei PAB1-binding protein , putative 0.0029 0.0334 0.5268
Schistosoma mansoni terminal deoxycytidyl transferase 0.0021 0.014 0.0051
Schistosoma mansoni lamin 0.0032 0.0397 0.0386
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0165 0.3324 0.3312
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0038 0.0535 0.9209
Brugia malayi RNA binding protein 0.0203 0.4143 0.4103
Loa Loa (eye worm) hypothetical protein 0.0469 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0103 0.195 0.2413
Echinococcus granulosus beta-adrenergic receptor kinase 0.0091 0.1695 0.1669
Echinococcus granulosus lamin 0.0032 0.0397 0.0367
Loa Loa (eye worm) MH2 domain-containing protein 0.0275 0.5722 0.5715
Echinococcus granulosus dna polymerase kappa 0.0021 0.014 0.0109
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0103 0.195 0.2413
Trichomonas vaginalis inositol monophosphatase, putative 0.0043 0.0634 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.004 0.0569 0.8683
Trichomonas vaginalis ap endonuclease, putative 0.004 0.0569 0.8683
Echinococcus granulosus GPCR family 2 0.0052 0.0839 0.0811
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0644 0.0615
Brugia malayi MH1 domain containing protein 0.0019 0.01 0.0032
Leishmania major hypothetical protein, conserved 0.0029 0.0334 0.3928
Echinococcus multilocularis muscleblind protein 0.0469 1 1
Brugia malayi Smad1 0.0019 0.01 0.0032
Entamoeba histolytica hypothetical protein 0.0043 0.0644 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.014 0.2206
Loa Loa (eye worm) Smad1 0.0019 0.01 0.0083
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0103 0.195 0.1926
Loa Loa (eye worm) RNA binding protein 0.0203 0.4143 0.4133
Echinococcus granulosus TGF beta signal transducer SmadC 0.0019 0.01 0.007
Echinococcus multilocularis Smad4 0.0019 0.01 0.007
Loa Loa (eye worm) MH1 domain-containing protein 0.0019 0.01 0.0083
Echinococcus multilocularis mothers against decapentaplegic 5 0.0019 0.01 0.007
Schistosoma mansoni tar DNA-binding protein 0.0203 0.4143 0.5274
Echinococcus multilocularis dna polymerase kappa 0.0021 0.014 0.0109
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0052 0.0839 0.0811
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0052 0.0839 0.0811
Loa Loa (eye worm) inositol-1 0.0043 0.0634 0.0617
Schistosoma mansoni hypothetical protein 0.0043 0.0644 0.0709
Echinococcus multilocularis geminin 0.0368 0.7766 0.7759
Brugia malayi ImpB/MucB/SamB family protein 0.0021 0.014 0.0072
Echinococcus multilocularis tar DNA binding protein 0.0203 0.4143 0.4125
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0021 0.014 0.0051
Loa Loa (eye worm) TAR-binding protein 0.0203 0.4143 0.4133
Loa Loa (eye worm) hypothetical protein 0.0165 0.3324 0.3312
Loa Loa (eye worm) transcription factor SMAD2 0.0275 0.5722 0.5715
Toxoplasma gondii exonuclease III APE 0.004 0.0569 0.7831
Echinococcus granulosus dna polymerase eta 0.0021 0.014 0.0109
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.0634 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.014 0.2206
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0021 0.014 0.0109
Loa Loa (eye worm) hypothetical protein 0.0113 0.2174 0.216
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.004 0.0569 0.054
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.004 0.0569 1
Loa Loa (eye worm) intermediate filament protein 0.0032 0.0397 0.038
Echinococcus granulosus Smad4 0.0019 0.01 0.007
Loa Loa (eye worm) hypothetical protein 0.0029 0.0334 0.0317
Schistosoma mansoni hypothetical protein 0.0113 0.2174 0.2705
Schistosoma mansoni DNA polymerase eta 0.0021 0.014 0.0051
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0103 0.195 0.1926
Loa Loa (eye worm) hypothetical protein 0.0016 0.0031 0.0013
Schistosoma mansoni lamin 0.0032 0.0397 0.0386
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.004 0.0569 1
Schistosoma mansoni tar DNA-binding protein 0.0203 0.4143 0.5274
Echinococcus multilocularis lamin 0.0032 0.0397 0.0367
Echinococcus multilocularis muscleblind protein 1 0.0469 1 1
Onchocerca volvulus 0.0032 0.0397 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0103 0.195 0.2413
Brugia malayi RNA recognition motif domain containing protein 0.0203 0.4143 0.4103
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0334 0.3928
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0032 0.0397 0.038
Echinococcus multilocularis G protein coupled receptor kinase 1 0.0082 0.1487 0.1461
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.004 0.0569 0.0552
Loa Loa (eye worm) hypothetical protein 0.0032 0.0397 0.038
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.014 0.2206
Echinococcus multilocularis lamin dm0 0.0032 0.0397 0.0367
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0103 0.195 0.1895
Brugia malayi MH1 domain containing protein 0.0019 0.01 0.0032
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.0634 1
Echinococcus multilocularis inositol monophosphatase 1 0.0043 0.0634 0.0605
Brugia malayi Calcitonin receptor-like protein seb-1 0.0165 0.3324 0.3278
Schistosoma mansoni ap endonuclease 0.004 0.0569 0.0611
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0068 0.0051
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.014 0.2206
Trypanosoma brucei DNA polymerase eta, putative 0.0021 0.014 0.2206
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0334 0.3928
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0052 0.0839 0.0811
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0043 0.0634 1
Entamoeba histolytica hypothetical protein 0.0043 0.0644 1
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0038 0.0535 0.5
Onchocerca volvulus 0.0032 0.0397 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0019 0.01 0.0083
Trypanosoma brucei DNA polymerase IV, putative 0.0021 0.014 0.2206

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.8184 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) 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) 12.9953 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 14.7157 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) 14.7157 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) 29.081 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] 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 Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory) 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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