Detailed information for compound 1529041

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 464.577 | Formula: C26H28N2O4S
  • H donors: 0 H acceptors: 3 LogP: 3.94 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cccc(c1)N(C(=O)c1ccc(c(c1)S(=O)(=O)N1CCOCC1)C)Cc1ccccc1
  • InChi: 1S/C26H28N2O4S/c1-20-7-6-10-24(17-20)28(19-22-8-4-3-5-9-22)26(29)23-12-11-21(2)25(18-23)33(30,31)27-13-15-32-16-14-27/h3-12,17-18H,13-16,19H2,1-2H3
  • InChiKey: YNKJJBMJVIMZGI-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
Homo sapiens GNAS complex locus 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
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi hexokinase, putative 0.1946 1 0.5
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0275 0.1168 0.1168
Loa Loa (eye worm) hexokinase 0.1946 1 1
Echinococcus multilocularis hexokinase 0.1946 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0301 0.1301 0.1301
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.003 0.003
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0004 0.0004
Loa Loa (eye worm) hypothetical protein 0.008 0.0134 0.0134
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0004 0.0004
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0004 0.0004
Entamoeba histolytica hexokinase 2 0.1946 1 0.5
Echinococcus granulosus hexokinase 0.1946 1 1
Echinococcus granulosus hexokinase 0.1946 1 1
Onchocerca volvulus 0.1946 1 1
Loa Loa (eye worm) hexokinase 0.0602 0.2895 0.2895
Brugia malayi hexokinase type II 0.0619 0.2983 0.2983
Loa Loa (eye worm) hexokinase type II 0.1946 1 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0275 0.1168 0.1168
Leishmania major hexokinase, putative 0.1946 1 0.5
Toxoplasma gondii hexokinase 0.1946 1 0.5
Schistosoma mansoni voltage-gated potassium channel 0.008 0.0134 0.0134
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.003 0.003
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.003 0.003
Loa Loa (eye worm) hypothetical protein 0.0239 0.0975 0.0975
Trypanosoma brucei hexokinase 0.1946 1 0.5
Echinococcus multilocularis geminin 0.0205 0.0794 0.0794
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0004 0.0004
Echinococcus multilocularis hexokinase 0.1946 1 1
Onchocerca volvulus 0.1946 1 1
Brugia malayi Hexokinase family protein 0.1221 0.6166 0.6166
Trypanosoma cruzi hexokinase, putative 0.1946 1 0.5
Plasmodium vivax hexokinase, putative 0.1946 1 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.008 0.0134 0.0134
Plasmodium falciparum hexokinase 0.1946 1 0.5
Echinococcus granulosus hexokinase 0.1946 1 1
Brugia malayi Hexokinase family protein 0.1946 1 1
Loa Loa (eye worm) hexokinase 0.1946 1 1
Echinococcus multilocularis hexokinase type 2 0.1946 1 1
Trypanosoma brucei hexokinase, putative 0.1946 1 0.5
Echinococcus granulosus voltage gated potassium channel 0.008 0.0134 0.0134
Schistosoma mansoni hypothetical protein 0.0205 0.0794 0.0794
Echinococcus multilocularis hexokinase 0.1946 1 1
Schistosoma mansoni voltage-gated potassium channel 0.008 0.0134 0.0134
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.008 0.0134 0.0134
Schistosoma mansoni hypothetical protein 0.0205 0.0794 0.0794
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0275 0.1168 0.1168
Loa Loa (eye worm) hypothetical protein 0.0619 0.2983 0.2983
Onchocerca volvulus 0.1946 1 1
Echinococcus multilocularis voltage gated potassium channel 0.008 0.0134 0.0134
Schistosoma mansoni hexokinase 0.1946 1 1
Brugia malayi Hexokinase family protein 0.0602 0.2895 0.2895
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.008 0.0134 0.0134
Loa Loa (eye worm) hexokinase 0.1221 0.6166 0.6166
Schistosoma mansoni voltage-gated potassium channel 0.0301 0.1301 0.1301
Trypanosoma brucei hexokinase 0.1946 1 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0004 0.0004
Treponema pallidum hexokinase (hxk) 0.1946 1 0.5
Loa Loa (eye worm) hypothetical protein 0.1327 0.6729 0.6729
Echinococcus granulosus geminin 0.0205 0.0794 0.0794
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0004 0.0004
Loa Loa (eye worm) hypothetical protein 0.006 0.003 0.003
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0004 0.0004
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0257 0.1072 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0004 0.0004
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0275 0.1168 0.1168
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0004 0.0004
Leishmania major hexokinase, putative 0.1946 1 0.5
Entamoeba histolytica hexokinase 1 0.1946 1 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0257 0.1072 1
Echinococcus granulosus hexokinase type 2 0.1946 1 1
Loa Loa (eye worm) hypothetical protein 0.0619 0.2983 0.2983

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0046 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) 0.8275 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) 7.3753 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) 10 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) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) 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) 31.6228 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (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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