Detailed information for compound 1321099

Basic information

Technical information
  • TDR Targets ID: 1321099
  • Name: 2-[(4-acetamidophenyl)-[2-(benzotriazol-1-yl) acetyl]amino]-2-(4-hydroxyphenyl)-N-(2-methyl butan-2-yl)acetamide
  • MW: 528.602 | Formula: C29H32N6O4
  • H donors: 3 H acceptors: 6 LogP: 3.68 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCC(NC(=O)C(N(C(=O)Cn1nnc2c1cccc2)c1ccc(cc1)NC(=O)C)c1ccc(cc1)O)(C)C
  • InChi: 1S/C29H32N6O4/c1-5-29(3,4)31-28(39)27(20-10-16-23(37)17-11-20)35(22-14-12-21(13-15-22)30-19(2)36)26(38)18-34-25-9-7-6-8-24(25)32-33-34/h6-17,27,37H,5,18H2,1-4H3,(H,30,36)(H,31,39)
  • InChiKey: YIGODUNCIIOKQT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[(4-acetamidophenyl)-[2-(benzotriazol-1-yl)acetyl]amino]-N-(1,1-dimethylpropyl)-2-(4-hydroxyphenyl)acetamide
  • 2-[(4-acetamidophenyl)-[2-(1-benzotriazolyl)-1-oxoethyl]amino]-N-(1,1-dimethylpropyl)-2-(4-hydroxyphenyl)acetamide
  • 2-[(4-acetamidophenyl)-[2-(benzotriazol-1-yl)acetyl]amino]-N-tert-amyl-2-(4-hydroxyphenyl)acetamide
  • 2-[(4-acetamidophenyl)-[2-(benzotriazol-1-yl)ethanoyl]amino]-2-(4-hydroxyphenyl)-N-(2-methylbutan-2-yl)ethanamide
  • ASN 05297495
  • MLS000856588
  • SMR000274945

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Infectious bronchitis virus 3C-like protease Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K01275 cathepsin C [EC3.4.14.1], putative Get druggable targets OG5_130494 All targets in OG5_130494
Babesia bovis preprocathepsin c precursor, putative Get druggable targets OG5_130494 All targets in OG5_130494
Cryptosporidium hominis preprocathepsin c precursor Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium falciparum dipeptidyl aminopeptidase 1 Get druggable targets OG5_130494 All targets in OG5_130494
Schistosoma mansoni dipeptidyl-peptidase I (C01 family) Get druggable targets OG5_130494 All targets in OG5_130494
Toxoplasma gondii cathepsin CPC1 Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium berghei dipeptidyl aminopeptidase 2 Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium yoelii cathepsin c precursor Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium yoelii Homo sapiens P3ECSL-related Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium vivax dipeptidyl aminopeptidase 2, putative Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium vivax dipeptidyl aminopeptidase 1, putative Get druggable targets OG5_130494 All targets in OG5_130494
Babesia bovis cathepsin C precursor, putative Get druggable targets OG5_130494 All targets in OG5_130494
Neospora caninum hypothetical protein Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium falciparum dipeptidyl aminopeptidase 2 Get druggable targets OG5_130494 All targets in OG5_130494
Cryptosporidium parvum preprocathepsin c precursor, putative Get druggable targets OG5_130494 All targets in OG5_130494
Schistosoma japonicum Cathepsin C precursor, putative Get druggable targets OG5_130494 All targets in OG5_130494
Giardia lamblia Dipeptidyl-peptidase I precursor Get druggable targets OG5_130494 All targets in OG5_130494
Toxoplasma gondii preprocathepsin c precursor, putative Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium knowlesi dipeptidyl aminopeptidase 1, putative Get druggable targets OG5_130494 All targets in OG5_130494
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium knowlesi dipeptidyl aminopeptidase 2, putative Get druggable targets OG5_130494 All targets in OG5_130494
Theileria parva cathepsin C, putative Get druggable targets OG5_130494 All targets in OG5_130494
Theileria parva cathepsin C, putative Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium berghei dipeptidyl aminopeptidase 1, putative Get druggable targets OG5_130494 All targets in OG5_130494
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 mothers against decapentaplegic 5 0.0025 0.0001 0.0004
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0143 0.3405 0.5
Toxoplasma gondii preprocathepsin c precursor, putative 0.0143 0.3405 1
Schistosoma mansoni smad1 5 8 and 0.0025 0.0001 0.0004
Toxoplasma gondii cathepsin CPC1 0.0143 0.3405 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0056 0.0897 0.5
Schistosoma mansoni Smad4 0.0025 0.0001 0.0004
Schistosoma mansoni tar DNA-binding protein 0.013 0.3026 0.8887
Loa Loa (eye worm) MH2 domain-containing protein 0.0371 1 1
Loa Loa (eye worm) TAR-binding protein 0.013 0.3026 0.3026
Schistosoma mansoni dipeptidyl-peptidase I (C01 family) 0.0143 0.3405 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.0885 0.0884
Schistosoma mansoni smad 0.0025 0.0001 0.0004
Loa Loa (eye worm) hypothetical protein 0.0056 0.0897 0.0896
Plasmodium falciparum dipeptidyl aminopeptidase 2 0.0143 0.3405 1
Brugia malayi RNA recognition motif domain containing protein 0.013 0.3026 0.3026
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0025 0.0001 0.0004
Loa Loa (eye worm) hypothetical protein 0.0056 0.0885 0.0884
Brugia malayi hypothetical protein 0.0056 0.0897 0.0896
Brugia malayi TAR-binding protein 0.013 0.3026 0.3026
Schistosoma mansoni tar DNA-binding protein 0.013 0.3026 0.8887
Echinococcus granulosus smad 0.0025 0.0001 0.0004
Echinococcus granulosus TGF beta signal transducer SmadC 0.0025 0.0001 0.0004
Giardia lamblia Dipeptidyl-peptidase I precursor 0.0143 0.3405 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.0885 0.0884
Leishmania major hypothetical protein, conserved 0.0056 0.0897 0.5
Schistosoma mansoni smad1 5 8 and 0.0025 0.0001 0.0004
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0025 0.0001 0.0004
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.0885 0.0884
Schistosoma mansoni tar DNA-binding protein 0.013 0.3026 0.8887
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.013 0.3026 0.3026
Echinococcus multilocularis tar DNA binding protein 0.013 0.3026 1
Plasmodium vivax dipeptidyl aminopeptidase 2, putative 0.0143 0.3405 1
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0374 0.0373
Schistosoma mansoni smad1 5 8 and 0.0025 0.0001 0.0004
Trypanosoma brucei PAB1-binding protein , putative 0.0056 0.0897 0.5
Schistosoma mansoni tar DNA-binding protein 0.013 0.3026 0.8887
Trypanosoma cruzi PAB1-binding protein , putative 0.0056 0.0897 0.5
Echinococcus multilocularis Smad4 0.0025 0.0001 0.0004
Loa Loa (eye worm) RNA binding protein 0.013 0.3026 0.3026
Loa Loa (eye worm) hypothetical protein 0.0038 0.0374 0.0373
Plasmodium vivax dipeptidyl aminopeptidase 1, putative 0.0143 0.3405 1
Plasmodium falciparum dipeptidyl aminopeptidase 1 0.0143 0.3405 1
Brugia malayi hypothetical protein 0.0036 0.0321 0.032
Loa Loa (eye worm) transcription factor SMAD2 0.0371 1 1
Schistosoma mansoni tar DNA-binding protein 0.013 0.3026 0.8887
Echinococcus granulosus tar DNA binding protein 0.013 0.3026 1
Schistosoma mansoni hypothetical protein 0.0038 0.0374 0.1099
Echinococcus multilocularis smad 0.0025 0.0001 0.0004
Echinococcus granulosus Smad4 0.0025 0.0001 0.0004
Brugia malayi RNA binding protein 0.013 0.3026 0.3026
Echinococcus multilocularis mothers against decapentaplegic 5 0.0025 0.0001 0.0004

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 11.819 um PUBCHEM_BIOASSAY: QFRET-based dose response biochemical high throughput screening assay to identify inhibitors of the SARS coronavirus 3C-like Protease (3CLPro). (Class of assay: confirmatory) [Related pubchem assays: 1706 (Primary screening assay.), 1879 (Single concentration confirmatory assay.), 1859 (Summary AID.)] ChEMBL. No reference
Potency (functional) 2.0787 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) 11.6891 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) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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