Detailed information for compound 1542554

Basic information

Technical information
  • TDR Targets ID: 1542554
  • Name: N-[2-(cyclohexylamino)-1-(3-methoxyphenyl)-2- oxoethyl]-N-pyridin-3-ylpyridine-2-carboxamid e
  • MW: 444.526 | Formula: C26H28N4O3
  • H donors: 1 H acceptors: 4 LogP: 3.96 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)C(N(C(=O)c1ccccn1)c1cccnc1)C(=O)NC1CCCCC1
  • InChi: 1S/C26H28N4O3/c1-33-22-13-7-9-19(17-22)24(25(31)29-20-10-3-2-4-11-20)30(21-12-8-15-27-18-21)26(32)23-14-5-6-16-28-23/h5-9,12-18,20,24H,2-4,10-11H2,1H3,(H,29,31)
  • InChiKey: ZGAFFMNXAFJSEH-UHFFFAOYSA-N  

Network

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Synonyms

  • N-[2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxo-ethyl]-N-(3-pyridyl)pyridine-2-carboxamide
  • N-[2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-(3-pyridyl)-2-pyridinecarboxamide
  • N-[2-(cyclohexylamino)-2-keto-1-(3-methoxyphenyl)ethyl]-N-(3-pyridyl)picolinamide
  • N-[2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxo-ethyl]-N-pyridin-3-yl-pyridine-2-carboxamide
  • MLS000692974
  • SMR000285836
  • Oprea1_081546
  • ASN 05440224
  • Oprea1_461077

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
Schistosoma mansoni caspase-7 (C14 family) 0.0102 0.7623 1
Schistosoma mansoni caspase-3 (C14 family) 0.0102 0.7623 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0129 1 1
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0102 0.7623 1
Echinococcus multilocularis caspase 2 0.0027 0.0923 0.1211
Schistosoma mansoni caspase-7 (C14 family) 0.0027 0.0923 0.1211
Entamoeba histolytica Ulp1 protease family, C-terminal catalytic domain containing protein 0.0069 0.4595 0.5
Echinococcus granulosus caspase 3 0.0075 0.5177 0.6792
Echinococcus multilocularis sentrin specific protease 8 0.0069 0.4595 0.6029
Echinococcus granulosus sentrin specific protease 8 0.0069 0.4595 0.6029
Brugia malayi Cell death protein 3 precursor 0.0027 0.0923 0.0923
Trypanosoma brucei metacaspase 5, putative 0.0027 0.0923 0.5
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0069 0.4595 1
Echinococcus granulosus caspase 8 0.0027 0.0923 0.1211
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.3289 0.3289
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.0069 0.4595 0.6029
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.0027 0.0923 0.0923
Trypanosoma brucei metacaspase MCA3 0.0027 0.0923 0.5
Echinococcus granulosus caspase 0.0102 0.7623 1
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0027 0.0923 0.5
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0027 0.0923 0.5
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein 0.0069 0.4595 0.4595
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0027 0.0923 0.1211
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.1767 0.1767
Loa Loa (eye worm) hypothetical protein 0.0054 0.3289 0.3289
Plasmodium falciparum metacaspase-like protein 0.0027 0.0923 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.3289 0.3289
Leishmania major metacaspase, putative 0.0027 0.0923 0.5
Echinococcus multilocularis caspase 0.0102 0.7623 1
Loa Loa (eye worm) transcription factor SMAD2 0.0129 1 1
Trypanosoma brucei Metacaspase-4 0.0027 0.0923 0.5
Loa Loa (eye worm) hypothetical protein 0.0027 0.0923 0.0923
Echinococcus granulosus caspase 2 0.0027 0.0923 0.1211
Trypanosoma brucei metacaspase MCA2 0.0027 0.0923 0.5
Plasmodium vivax metacaspase 1, putative 0.0027 0.0923 0.5
Trypanosoma cruzi hypothetical protein 0.0069 0.4595 1
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0069 0.4595 1
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0027 0.0923 0.5
Echinococcus multilocularis caspase 3 0.0075 0.5177 0.6792
Loa Loa (eye worm) hypothetical protein 0.0037 0.1767 0.1767
Onchocerca volvulus Cell death protein 3 homolog 0.0027 0.0923 0.5
Schistosoma mansoni hypothetical protein 0.0037 0.1767 0.2318
Trichomonas vaginalis Sentrin-specific protease, putative 0.0069 0.4595 1
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0102 0.7623 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.3289 0.3289
Plasmodium vivax hypothetical protein, conserved 0.0027 0.0923 0.5
Loa Loa (eye worm) hypothetical protein 0.0027 0.0923 0.0923
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0069 0.4595 1
Plasmodium falciparum metacaspase 1 0.0027 0.0923 0.5
Echinococcus multilocularis caspase 8 0.0027 0.0923 0.1211
Loa Loa (eye worm) Ulp1 protease 0.0069 0.4595 0.4595
Trypanosoma brucei metacaspase 0.0027 0.0923 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.6511 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) 29.0929 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) 35.4813 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 42.2841 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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