Detailed information for compound 1505506

Basic information

Technical information
  • TDR Targets ID: 1505506
  • Name: 2-[[2-[[2-(2-dimethylaminoethylamino)acetyl]a mino]pyridin-4-yl]methylsulfanyl]-N-[4-(trifl uoromethoxy)phenyl]pyridine-3-carboxamide
  • MW: 548.58 | Formula: C25H27F3N6O3S
  • H donors: 3 H acceptors: 4 LogP: 3.29 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN(CCNCC(=O)Nc1nccc(c1)CSc1ncccc1C(=O)Nc1ccc(cc1)OC(F)(F)F)C
  • InChi: 1S/C25H27F3N6O3S/c1-34(2)13-12-29-15-22(35)33-21-14-17(9-11-30-21)16-38-24-20(4-3-10-31-24)23(36)32-18-5-7-19(8-6-18)37-25(26,27)28/h3-11,14,29H,12-13,15-16H2,1-2H3,(H,32,36)(H,30,33,35)
  • InChiKey: FIIFHKDXMTXXNS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[2-[[2-(2-dimethylaminoethylamino)acetyl]amino]-4-pyridyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
  • 2-[[2-[[2-(2-dimethylaminoethylamino)-1-oxoethyl]amino]-4-pyridyl]methylthio]-N-[4-(trifluoromethoxy)phenyl]-3-pyridinecarboxamide
  • 2-[[2-[[2-(2-dimethylaminoethylamino)acetyl]amino]-4-pyridyl]methylthio]-N-[4-(trifluoromethoxy)phenyl]nicotinamide
  • 2-[[2-[2-(2-dimethylaminoethylamino)ethanoylamino]pyridin-4-yl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0279 0.0273 1
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.4566 0.5501 1
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.4566 0.5501 0.4857
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0081 0.0031 0.1145
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0081 0.0031 0.1145
Loa Loa (eye worm) hypothetical protein 0.0081 0.0031 0.1145
Schistosoma mansoni voltage-gated potassium channel 0.0081 0.0031 0.1028
Chlamydia trachomatis transglycolase/transpeptidase 0.1081 0.1251 0.5
Chlamydia trachomatis transglycolase/transpeptidase 0.1081 0.1251 0.5
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0279 0.0273 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0261 0.0251 0.0251
Echinococcus granulosus voltage gated potassium channel 0.0081 0.0031 0.1145
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0081 0.0031 0.1145
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0279 0.0273 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0279 0.0273 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0261 0.0251 0.0251
Schistosoma mansoni voltage-gated potassium channel 0.0305 0.0305 1
Loa Loa (eye worm) hypothetical protein 0.0243 0.0228 0.8354
Echinococcus multilocularis voltage gated potassium channel 0.0081 0.0031 0.1145
Schistosoma mansoni voltage-gated potassium channel 0.0305 0.0305 1
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.4566 0.5501 0.4857
Schistosoma mansoni voltage-gated potassium channel 0.0081 0.0031 0.1028
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.1081 0.1251 0.5
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.369 0.4432 0.7485

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 18 nM Antiangiogenic activity in HUVEC assessed as inhibition of VEGF-induced proliferation after 3 days by WST-8 assay ChEMBL. 21247763
Inhibition (ADMET) = 29 % Inhibition of CYP3A4 at 10 uM using testosterone as substrate ChEMBL. 21247763
Inhibition (functional) = 79 % Antitumor activity against mouse B16 cells xenografted in C57BL/6N mouse assessed as tumor growth at 100 mg/kg, po qd for 10 days relative to control ChEMBL. 21247763

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21247763

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.

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