Detailed information for compound 451057

Basic information

Technical information
  • TDR Targets ID: 451057
  • Name: 3-(2-fluorophenyl)-1-(3-morpholin-4-ylpropyl) -1-(pyridin-3-ylmethyl)thiourea
  • MW: 388.502 | Formula: C20H25FN4OS
  • H donors: 1 H acceptors: 1 LogP: 2.26 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C(N(Cc1cccnc1)CCCN1CCOCC1)Nc1ccccc1F
  • InChi: 1S/C20H25FN4OS/c21-18-6-1-2-7-19(18)23-20(27)25(16-17-5-3-8-22-15-17)10-4-9-24-11-13-26-14-12-24/h1-3,5-8,15H,4,9-14,16H2,(H,23,27)
  • InChiKey: SYZPTVIRBMHHGV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-(2-fluorophenyl)-1-(3-morpholinopropyl)-1-(3-pyridylmethyl)thiourea
  • MLS000729728
  • N'-(2-fluorophenyl)-N-(3-morpholin-4-ylpropyl)-N-(pyridin-3-ylmethyl)thiourea
  • SMR000308005

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 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
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
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0447 1 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0463 0.0782
Brugia malayi thymidylate synthase 0.0317 0.5922 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0317 0.5922 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0463 0.0782
Chlamydia trachomatis dihydrofolate reductase 0.0129 0 0.5
Mycobacterium ulcerans thymidylate synthase 0.0317 0.5922 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0317 0.5922 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0447 1 0.5
Echinococcus granulosus thymidylate synthase 0.0317 0.5922 1
Loa Loa (eye worm) thymidylate synthase 0.0317 0.5922 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0447 1 0.5
Echinococcus multilocularis thymidylate synthase 0.0317 0.5922 1
Brugia malayi hypothetical protein 0.0151 0.068 0.1148
Trichomonas vaginalis conserved hypothetical protein 0.0151 0.068 0.5
Onchocerca volvulus 0.0317 0.5922 0.5
Mycobacterium tuberculosis Hypothetical protein 0.0151 0.068 0.1148
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0447 1 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0317 0.5922 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0447 1 1
Brugia malayi MH2 domain containing protein 0.0144 0.0463 0.0782

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 99.3 % Inhibition of transthyretin amyloidosis assessed as fibril formation pH 4.4 at 100 uM ChEMBL. 17948976
Activity (functional) = 99.3 % Inhibition of transthyretin amyloidosis assessed as fibril formation pH 4.4 at 100 uM ChEMBL. 17948976
Inhibition (functional) = 0.7 % Inhibition of transthyretin fibril formation at pH 4.4 at 100 uM ChEMBL. 17948976
Inhibition (functional) = 0.7 % Inhibition of transthyretin fibril formation at pH 4.4 at 100 uM ChEMBL. 17948976
Potency (functional) 0.1122 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) 18.526 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 100 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

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

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.