Detailed information for compound 1306492

Basic information

Technical information
  • TDR Targets ID: 1306492
  • Name: 4-(2,4-dichlorophenoxy)-N-[(1S)-1-([1,2,4]tri azolo[4,5-a]pyridin-3-yl)ethyl]butanamide
  • MW: 393.267 | Formula: C18H18Cl2N4O2
  • H donors: 1 H acceptors: 3 LogP: 3.94 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N[C@H](c1nnc2n1cccc2)C)CCCOc1ccc(cc1Cl)Cl
  • InChi: 1S/C18H18Cl2N4O2/c1-12(18-23-22-16-5-2-3-9-24(16)18)21-17(25)6-4-10-26-15-8-7-13(19)11-14(15)20/h2-3,5,7-9,11-12H,4,6,10H2,1H3,(H,21,25)/t12-/m0/s1
  • InChiKey: YKSDDPOLVQRQJK-LBPRGKRZSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-(2,4-dichlorophenoxy)-N-[(1S)-1-([1,2,4]triazolo[4,5-a]pyridin-3-yl)ethyl]butyramide
  • ZINC05489363

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens chromobox homolog 1 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Theileria parva hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Chromobox protein homolog 5, putative Get druggable targets OG5_129545 All targets in OG5_129545
Onchocerca volvulus Heterochromatin protein 1 homolog Get druggable targets OG5_129545 All targets in OG5_129545
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi Heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Onchocerca volvulus Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
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
Echinococcus granulosus carboxylesterase 5A 0.1517 1 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0256 0.1482 0.1449
Schistosoma mansoni neuroligin 3 (S09 family) 0.0256 0.1482 0.1449
Echinococcus multilocularis chromobox protein 1 0.0084 0.0319 0.0282
Schistosoma mansoni chromobox protein 0.0084 0.0319 0.0282
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.0529 0.0493
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0051 0.0093 0.0628
Echinococcus granulosus neuroligin 0.0256 0.1482 0.1449
Echinococcus granulosus chromobox protein 1 0.0084 0.0319 0.0282
Trichomonas vaginalis chromobox protein, putative 0.0084 0.0319 0.1768
Echinococcus multilocularis chromobox protein 1 0.0084 0.0319 0.0282
Mycobacterium tuberculosis Carboxylesterase LipT 0.0256 0.1482 0.5
Brugia malayi Carboxylesterase family protein 0.0256 0.1482 0.1449
Brugia malayi Carboxylesterase family protein 0.1517 1 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0256 0.1482 0.1449
Loa Loa (eye worm) acetylcholinesterase 1 0.1517 1 1
Loa Loa (eye worm) hypothetical protein 0.0256 0.1482 0.1482
Brugia malayi Carboxylesterase family protein 0.0256 0.1482 0.1449
Brugia malayi hypothetical protein 0.0256 0.1482 0.1449
Echinococcus granulosus jumonji domain containing protein 0.0049 0.0081 0.0043
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0256 0.1482 1
Echinococcus multilocularis acetylcholinesterase 0.1517 1 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0256 0.1482 1
Echinococcus multilocularis muscleblind protein 1 0.0154 0.0788 0.0753
Brugia malayi Muscleblind-like protein 0.0154 0.0788 0.0753
Brugia malayi Carboxylesterase family protein 0.0256 0.1482 0.1449
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0256 0.1482 0.1449
Echinococcus multilocularis para nitrobenzyl esterase 0.0256 0.1482 0.1449
Echinococcus granulosus BC026374 protein S09 family 0.0256 0.1482 0.1449
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0093 0.0171
Brugia malayi Heterochromatin protein 1 0.0084 0.0319 0.0282
Trichomonas vaginalis chromobox protein, putative 0.0084 0.0319 0.1768
Brugia malayi Carboxylesterase family protein 0.0256 0.1482 0.1449
Loa Loa (eye worm) hypothetical protein 0.0256 0.1482 0.1482
Loa Loa (eye worm) hypothetical protein 0.0256 0.1482 0.1482
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.0081 0.0043
Mycobacterium ulcerans carboxylesterase, LipT 0.0256 0.1482 0.5
Onchocerca volvulus 0.0256 0.1482 1
Onchocerca volvulus 0.0256 0.1482 1
Echinococcus granulosus muscleblind protein 0.0154 0.0788 0.0753
Loa Loa (eye worm) hypothetical protein 0.1517 1 1
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0093 0.0171
Loa Loa (eye worm) carboxylesterase 0.0256 0.1482 0.1482
Echinococcus granulosus acetylcholinesterase 0.1517 1 1
Echinococcus multilocularis neuroligin 0.0256 0.1482 0.1449
Loa Loa (eye worm) hypothetical protein 0.0154 0.0788 0.0788
Echinococcus multilocularis carboxylesterase 5A 0.1517 1 1
Onchocerca volvulus 0.0256 0.1482 1
Echinococcus granulosus acetylcholinesterase 0.1517 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0256 0.1482 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.0241 0.0241
Echinococcus multilocularis muscleblind protein 0.0154 0.0788 0.0753
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0256 0.1482 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.0038 0.0038
Loa Loa (eye worm) hypothetical protein 0.0256 0.1482 0.1482
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0256 0.1482 0.1449
Loa Loa (eye worm) hypothetical protein 0.0256 0.1482 0.1482
Loa Loa (eye worm) hypothetical protein 0.0256 0.1482 0.1482
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.0529 0.0493
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0256 0.1482 0.1449
Loa Loa (eye worm) hypothetical protein 0.0154 0.0788 0.0788
Echinococcus granulosus chromobox protein 1 0.0084 0.0319 0.0282
Loa Loa (eye worm) heterochromatin protein 1 0.0084 0.0319 0.0319
Loa Loa (eye worm) carboxylesterase 0.1517 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1517 1 1
Schistosoma mansoni chromobox protein 0.0084 0.0319 0.0282
Loa Loa (eye worm) hypothetical protein 0.006 0.0158 0.0158
Schistosoma mansoni acetylcholinesterase 0.0256 0.1482 0.1449
Echinococcus multilocularis acetylcholinesterase 0.1517 1 1
Loa Loa (eye worm) hypothetical protein 0.0256 0.1482 0.1482
Echinococcus granulosus para nitrobenzyl esterase 0.0256 0.1482 0.1449
Loa Loa (eye worm) carboxylesterase 0.0256 0.1482 0.1482
Loa Loa (eye worm) hypothetical protein 0.1517 1 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0047 0.0069 0.0465
Onchocerca volvulus 0.0256 0.1482 1
Onchocerca volvulus 0.0256 0.1482 1
Brugia malayi jmjC domain containing protein 0.0115 0.0529 0.0493
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0256 0.1482 0.1449
Loa Loa (eye worm) hypothetical protein 0.0047 0.0069 0.0069
Schistosoma mansoni jumonji domain containing protein 0.0092 0.0369 0.0332
Brugia malayi chromobox protein homolog 3 0.0047 0.0069 0.0031
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0256 0.1482 0.1449
Schistosoma mansoni gliotactin 0.0256 0.1482 0.1449

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.2512 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
Potency (functional) 2.8184 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) 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) 20.5878 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] 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) 39.8107 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
Potency (functional) 63.0957 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] 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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