Detailed information for compound 1279907

Basic information

Technical information
  • TDR Targets ID: 1279907
  • Name: 1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]- 3-phenyl-1-(pyridin-3-ylmethyl)thiourea
  • MW: 418.53 | Formula: C24H23FN4S
  • H donors: 1 H acceptors: 1 LogP: 5.15 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc2c(c1)c(CCN(C(=Nc1ccccc1)S)Cc1cccnc1)c([nH]2)C
  • InChi: 1S/C24H23FN4S/c1-17-21(22-14-19(25)9-10-23(22)27-17)11-13-29(16-18-6-5-12-26-15-18)24(30)28-20-7-3-2-4-8-20/h2-10,12,14-15,27H,11,13,16H2,1H3,(H,28,30)
  • InChiKey: ZGDSZWKCPJYSGM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-3-phenyl-1-(3-pyridylmethyl)thiourea
  • MLS000419281
  • SMR000319873

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
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
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative 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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
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 granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 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 %
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
Echinococcus granulosus microtubule associated protein 2 0.0833 0.6957 0.6957
Echinococcus multilocularis solute carrier family 5 0.1108 1 1
Schistosoma mansoni inositol transporter 0.1108 1 1
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.0283 0.0865 0.0865
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.6957 0.6957
Echinococcus granulosus sodium:myo inositol cotransporter 0.1108 1 1
Brugia malayi Sodium:solute symporter family protein 0.0283 0.0865 0.5
Echinococcus granulosus solute carrier family 5 0.1108 1 1
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.0283 0.0865 0.5
Echinococcus multilocularis sodium:glucose cotransporter 2 0.1108 1 1
Echinococcus multilocularis high affinity choline transporter 1 0.0283 0.0865 0.0865
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0949 0.8232 0.8232
Echinococcus granulosus high affinity choline transporter 1 0.0283 0.0865 0.0865
Loa Loa (eye worm) hypothetical protein 0.0283 0.0865 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.6957 0.6957
Schistosoma mansoni sodium/solute symporter 0.0283 0.0865 0.0865
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.0283 0.0865 0.0865
Onchocerca volvulus 0.0283 0.0865 0.5
Brugia malayi GH02984p 0.0283 0.0865 0.5
Schistosoma mansoni inositol transporter 0.1108 1 1
Schistosoma mansoni high-affinity choline transporter 0.0283 0.0865 0.0865
Echinococcus multilocularis sodium:myo inositol cotransporter 0.1108 1 1
Echinococcus granulosus sodium:glucose cotransporter 2 0.1108 1 1
Loa Loa (eye worm) hypothetical protein 0.0283 0.0865 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.9093 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) 9.285 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) 10.4179 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) = 15.8489 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] 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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