Detailed information for compound 1481656

Basic information

Technical information
  • TDR Targets ID: 1481656
  • Name: T5318220
  • MW: 397.466 | Formula: C21H20FN3O2S
  • H donors: 1 H acceptors: 3 LogP: 3.93 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CN(C(=O)CSc1cc(C)c2c(n1)cccc2)C)Nc1ccc(cc1)F
  • InChi: 1S/C21H20FN3O2S/c1-14-11-20(24-18-6-4-3-5-17(14)18)28-13-21(27)25(2)12-19(26)23-16-9-7-15(22)8-10-16/h3-11H,12-13H2,1-2H3,(H,23,26)
  • InChiKey: YXOKYSAJJNHQBU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • MLS000336326
  • SMR000253880

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 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
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
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
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 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
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
Schistosoma mansoni smad1 5 8 and 0.001 0.0045 0.0061
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0441 0.0593
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0245 0.0329
Toxoplasma gondii histone lysine methyltransferase SET1 0.0059 0.0546 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0441 0.0593
Brugia malayi MH1 domain containing protein 0.001 0.0045 0.0074
Echinococcus multilocularis conserved hypothetical protein 0.0702 0.7151 0.7141
Echinococcus multilocularis Smad4 0.001 0.0045 0.0013
Echinococcus granulosus microtubule associated protein 2 0.0729 0.7435 1
Echinococcus multilocularis fatty acid binding protein FABP2 0.0174 0.1733 0.1706
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0563 0.0919
Echinococcus multilocularis TGF beta signal transducer SmadC 0.001 0.0045 0.0013
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.014 0.0108
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0441 0.0593
Loa Loa (eye worm) MH2 domain-containing protein 0.001 0.0045 0.0074
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.014 0.0228
Plasmodium vivax SET domain protein, putative 0.0029 0.0245 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0065 0.0616 0.0829
Brugia malayi F/Y-rich N-terminus family protein 0.001 0.0051 0.0082
Brugia malayi Latrophilin receptor protein 2 0.0019 0.014 0.0228
Loa Loa (eye worm) CXXC zinc finger family protein 0.003 0.0256 0.0418
Echinococcus granulosus dnaJ subfamily B 0.0432 0.4384 0.5879
Schistosoma mansoni microtubule-associated protein tau 0.0729 0.7435 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0245 0.0329
Echinococcus granulosus hypothetical protein 0.0704 0.7175 0.965
Schistosoma mansoni hypothetical protein 0.0205 0.2046 0.2752
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0033 0.0044
Echinococcus granulosus fatty acid binding protein, adipocyte 0.0069 0.0649 0.0833
Schistosoma mansoni cpg binding protein 0.0032 0.0274 0.0369
Schistosoma mansoni Smad4 0.001 0.0045 0.0061
Echinococcus multilocularis geminin 0.0205 0.2046 0.202
Echinococcus multilocularis dnaJ subfamily B 0.0432 0.4384 0.4366
Schistosoma mansoni smad1 5 8 and 0.001 0.0045 0.0061
Schistosoma mansoni cpg binding protein 0.0032 0.0274 0.0369
Echinococcus multilocularis cpg binding protein 0.0032 0.0274 0.0242
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.02 0.1996 0.3261
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0052 0.0026
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1425 0.2327
Schistosoma mansoni smad 0.001 0.0045 0.0061
Brugia malayi Lipocalin / cytosolic fatty-acid binding protein family protein 0.0602 0.6122 1
Onchocerca volvulus 0.003 0.0256 0.0057
Echinococcus multilocularis GPCR, family 2 0.0019 0.014 0.0108
Loa Loa (eye worm) hypothetical protein 0.0041 0.0367 0.0599
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0563 0.0919
Echinococcus multilocularis smad 0.001 0.0045 0.0013
Schistosoma mansoni smad1 5 8 and 0.001 0.0045 0.0061
Schistosoma mansoni hypothetical protein 0.0019 0.014 0.0188
Echinococcus granulosus cpg binding protein 0.0032 0.0274 0.0326
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0052 0.0019
Schistosoma mansoni hypothetical protein 0.0019 0.014 0.0188
Echinococcus granulosus fatty acid binding protein FABP2 0.0174 0.1733 0.2297
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0441 0.041
Loa Loa (eye worm) histone methyltransferase 0.001 0.0052 0.0084
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.014 0.0145
Brugia malayi Pre-SET motif family protein 0.02 0.1996 0.3261
Brugia malayi MH2 domain containing protein 0.001 0.0045 0.0074
Schistosoma mansoni hypothetical protein 0.0432 0.4384 0.5897
Echinococcus multilocularis fatty acid binding protein FABP2 0.0069 0.0649 0.0619
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.014 0.0145
Echinococcus multilocularis fatty acid binding protein FABP2 0.0174 0.1733 0.1706
Trichomonas vaginalis set domain proteins, putative 0.0227 0.2279 1
Schistosoma mansoni hypothetical protein 0.0041 0.0367 0.0494
Loa Loa (eye worm) Smad1 0.001 0.0045 0.0074
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0367 0.0599
Echinococcus granulosus fatty acid binding protein FABP2 0.0174 0.1733 0.2297
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0245 0.0213
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0441 0.0552
Brugia malayi MH2 domain containing protein 0.001 0.0045 0.0074
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0227 0.0263
Schistosoma mansoni cpg binding protein 0.003 0.0256 0.0345
Schistosoma mansoni hypothetical protein 0.0019 0.014 0.0188
Brugia malayi MH2 domain containing protein 0.0144 0.1425 0.2327
Schistosoma mansoni fatty acid binding protein 0.0174 0.1733 0.2331
Schistosoma mansoni fatty acid binding protein 0.0174 0.1733 0.2331
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0441 0.0552
Loa Loa (eye worm) hypothetical protein 0.0029 0.0245 0.0399
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0441 0.041
Echinococcus multilocularis microtubule associated protein 2 0.0729 0.7435 0.7426
Echinococcus multilocularis mothers against decapentaplegic 5 0.001 0.0045 0.0013
Loa Loa (eye worm) lipocalin/cytosolic fatty-acid binding protein family protein 0.0602 0.6122 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0245 0.0213
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0245 0.0286
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0245 0.0329
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.0441 0.072
Echinococcus granulosus TGF beta signal transducer SmadC 0.001 0.0045 0.0017
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0245 0.0329
Schistosoma mansoni hypothetical protein 0.0205 0.2046 0.2752
Echinococcus granulosus Smad4 0.001 0.0045 0.0017
Echinococcus granulosus geminin 0.0205 0.2046 0.272
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1425 0.2327
Echinococcus granulosus smad 0.001 0.0045 0.0017
Loa Loa (eye worm) hypothetical protein 0.006 0.0563 0.0919
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.014 0.0108
Schistosoma mansoni hypothetical protein 0.0019 0.014 0.0188
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0563 0.0919
Brugia malayi Pre-SET motif family protein 0.0029 0.0245 0.0399
Loa Loa (eye worm) MH1 domain-containing protein 0.001 0.0045 0.0074
Echinococcus granulosus GPCR family 2 0.0019 0.014 0.0145
Brugia malayi MH1 domain containing protein 0.001 0.0045 0.0074
Schistosoma mansoni TGF-beta signal transducer Smad2 0.001 0.0045 0.0061
Onchocerca volvulus 0.0227 0.2279 1
Echinococcus granulosus fatty acid binding protein FABP2 0.0069 0.0649 0.0833
Brugia malayi Smad1 0.001 0.0045 0.0074
Echinococcus granulosus mothers against decapentaplegic 5 0.001 0.0045 0.0017
Brugia malayi CXXC zinc finger family protein 0.003 0.0256 0.0418
Loa Loa (eye worm) hypothetical protein 0.0019 0.014 0.0228
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.0441 0.072
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.014 0.0228

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) 1.636 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 10 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) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 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) 23.1093 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (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
Potency (functional) 84.9214 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (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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