Detailed information for compound 1117051

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 616.608 | Formula: C29H27F3N4O6S
  • H donors: 1 H acceptors: 6 LogP: 3.47 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(F)(F)F.N#Cc1ccc(cc1)CSC1=NC[C@H]2N1[C@@](CC)(C(=O)OC)[C@@H]1[C@H]2C(=O)N(C1=O)Cc1ccccc1
  • InChi: 1S/C27H26N4O4S.C2HF3O2/c1-3-27(25(34)35-2)22-21(23(32)30(24(22)33)15-18-7-5-4-6-8-18)20-14-29-26(31(20)27)36-16-19-11-9-17(13-28)10-12-19;3-2(4,5)1(6)7/h4-12,20-22H,3,14-16H2,1-2H3;(H,6,7)/t20-,21+,22-,27-;/m1./s1
  • InChiKey: CUWHKRKUJRESKF-IPOURZCASA-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 SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) MH2 domain-containing protein 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
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 hypothetical protein 0.0205 1 1
Schistosoma mansoni hypothetical protein 0.0205 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.6896 1
Echinococcus multilocularis geminin 0.0205 1 1
Brugia malayi RNA binding protein 0.0076 0.3423 0.4963
Echinococcus multilocularis tar DNA binding protein 0.0076 0.3423 0.3423
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3423 0.3423
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.6896 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3423 0.3423
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3423 0.3423
Loa Loa (eye worm) RNA binding protein 0.0076 0.3423 0.4963
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.3423 0.4963
Echinococcus granulosus tar DNA binding protein 0.0076 0.3423 0.3423
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3423 0.3423
Brugia malayi TAR-binding protein 0.0076 0.3423 0.4963
Loa Loa (eye worm) TAR-binding protein 0.0076 0.3423 0.4963
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.3423 0.4963
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3423 0.3423
Brugia malayi MH2 domain containing protein 0.0144 0.6896 1

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) = 4.97 uM PUBCHEM_BIOASSAY: Inhibitors of Epstein-Barr LMP1 inducible NF-kappaB luciferase reporter Measured in Cell-Based System Using Plate Reader - 2122-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586] ChEMBL. No reference
Potency (functional) 0.0517 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) 3.1623 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) 6.3096 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 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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